Bookmark and Share
1 hit(s) found in 0.08 seconds
Search term: TVYLLZQTGLZFBW-ZBFHGGJFBS
Found by InChIKey (full match)
Please login to be able to add spectra, identifiers, links and publications.
  • Comments
  • Image
  • Spectrum
  • CIF
  • Identifier
  • Description
  • Add:
Inherent Properties, Identifiers and References
ChemSpider ID: 31105
Empirical Formula: C16H25NO2
Molecular Weight: 263.3752
Nominal Mass: 263 Da
Average Mass: 263.3752 Da
Monoisotopic Mass: 263.188529 Da
Systematic Name: (1R,2R)-2-(dimethylaminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-o​l
SMILES: O[C@]2(c1cc(OC)ccc1)CCCC[C@@H]2CN(C)C
InChI: InChI=1/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-​13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
InChIKey: TVYLLZQTGLZFBW-ZBFHGGJFBS
Std. InChI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11​-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
Std. InChIKey: TVYLLZQTGLZFBW-ZBFHGGJFSA-N
(Details...) Wikipedia Article(s)
Tramadol (Ultram, Tramal (see below)) is a centrally-acting analgesic, used for treating moderate to moderately severe pain. Tramadol was developed by the German pharmaceutical company Grünenthal GmbH in the late 1970s.Tramal, What is Tramal? About its Science, Chemistry and Structure Tramadol possesses agonist actions at the μ-opioid receptor and affects reuptake at the noradrenergic and serotonergic systems. Tramadol is a compound with mild and delayed μ-agonist activity. Tramadol is a synthetic stripped-down piperidine-analog of the phenantherane alkaloid Codeine and, as such, is an Opioid and also a pro-drug (Codeine is metabolized to Morphine, Tramadol is converted to M-1 aka O-desmethyltramadol). Opioids are chemical compounds which act upon one or more of the human opiate receptors (the euphoria, addictive nature and respiratory depression are mainly caused by the Mu(μ) 1 and 2 receptor. The opioid agonistic effect of Tramadol and its major metabolite(s) are almost exclusively mediated by the substance's action at the μ-receptor. This characteristic distinguishes Tramadol from many other substances (including Morphine) of the opioid drug class, which generally do not possess Tramadol's degree of subtype selectivity. Read more... or Edit at Wikipedia...
Associated Data Sources and Commercial Suppliers Filter
Patents
PubMed Articles
Disclaimer (Details...) Supplemental Information
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(1R,2R)-2​-[(Dimeth​ylamino)m​ethyl]-1-​(3-methox​yphenyl)c​yclohexan​ol

(1R,2R)-2​-[(diméth​ylamino)m​éthyl]-1-​(3-méthox​yphényl)c​yclohexan​ol

(1R,2R)-2​-[(dimeth​ylamino)m​ethyl]-1-​[3-(methy​loxy)phen​yl]cycloh​exanol

248-319-6 [EINECS/ELINCS]

CG 315E

Crispin [Wiki]

cyclohexa​nol, 2-[(​dimethyla​mino)meth​yl]-1-(3-​methoxyph​enyl)-, (​1R,2R)-

U 26225A

Zydol [Wiki]

Tramadol ​HCl BP/EP

More...
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) ACD/Labs Predicted Properties
ACD/LogP: 2.51 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.53 ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 5.24
#H bond acceptors: 3 #H bond donors: 1
#Freely Rotating Bonds: 5 Polar Surface Area: 21.7 Å2
Index of Refraction: 1.532 Molar Refractivity: 77.96 cm3
Molar Volume: 251.3 cm3 Polarizability: 30.9 10-24cm3
Surface Tension: 39.6 dyne/cm Density: 1.047 g/cm3
Flash Point: 188.5 °C Enthalpy of Vaporization: 67.22 kJ/mol
Boiling Point: 388.1 °C at 760 mmHg Vapour Pressure: 1.02E-06 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.01
    Log Kow (Exper. database match) =  2.51
       Exper. Ref:  Sangster (1994)
    Log Kow (Exper. database match) =  2.63
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-007  (Modified Grain method)
    Subcooled liquid VP: 3.55E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1151
       log Kow used: 2.63 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2892.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (exp database)
  Log Kaw used:  -9.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3649
   Biowin2 (Non-Linear Model)     :   0.0810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0921  (months      )
   Biowin4 (Primary Survey Model) :   3.1034  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2815
   Biowin6 (MITI Non-Linear Model):   0.0823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4300
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000473 Pa (3.55E-006 mm Hg)
  Log Koa (Koawin est  ): 11.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  0.166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.3172 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  803.7
      Log Koc:  2.905 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.325 (BCF = 21.14)
       log Kow used: 2.63 (expkow database)

 Volatilization from Water:
    Henry LC:  1.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.17E+007  hours   (2.571E+006 days)
    Half-Life from Model Lake : 6.731E+008  hours   (2.805E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000106        1.74         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 1, 2, 9, 4, 11, 0, 6, 0, 0, 0, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Other EnzymesAChE, acetylcholinesterase1eve0.09
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
Other EnzymesInhA, enoyl ACP reductase1p440.02
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Serine ProteasesThrombin1ba80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
KinasesTK, thymidine kinase1kim0.01
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Nuclear Hormone ReceptorsGR, glucocorticoid receptor1m2z0.00
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
Serine ProteasesTrypsin1bju0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
Other EnzymesALR2, aldose reductase1ah30.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
Other EnzymesNA, neuraminidase1a4g0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
KinasesHSP90, human heat shock protein 901uy60.00
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
Serine ProteasesFXa, factor Xa1f0r0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
(Details...) Feedback
DateSeverityStatusFeedback
25/09/2008 23:34:27LowFixedTwo entries for tramadol, I linked the wikipedia entry back to the one that had the wikipedia link.
Verdict: Fixed