Search term: BFCDFTHTSVTWOG-UHFFFAOYAY (Found by InChIKey (full match))

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(±)-Suloctidil

ChemSpider ID: 5161
Molecular Formula: C₂₀H₃₅NOS
Average mass: 337.562988 Da
Monoisotopic mass: 337.243927 Da
Systematic name

1-[4-(Isopropylsulfanyl)phenyl]-2-(octylamino)-1-propanol
SMILES and InChIs

SMILES:

S(c1ccc(cc1)C(O)C(NCCCCCCCC)C)C(C)C Copied

Std. InChI:

InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3 Copied

Std. InChIKey:

BFCDFTHTSVTWOG-UHFFFAOYSA-N Copied
Cite this record
CSID:5161, http://www.chemspider.com/Chemical-Structure.5161.html (accessed 16:10, May 19, 2013) Copied

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

(±)-Suloctidil

(aS)-4-[(1-Methylethyl)thio]-a-[(1R)-1-(octylamino)ethyl]benzenemethanol

(R*,R*)-4-(Isopropylthio)-α-(1-(octylamino)ethyl)benzyl alcohol

(R*,S*)-4-[(1-Methylethyl)thio]-a-[1-(octylamino)ethyl]benzenemethanol

1-(4-Isopropylthiophenyl)-2-n-octylaminopropanol

1-(4-Isopropylthiophenyl)-2-octylaminopropanol

1-[4-(Isopropylsulfanyl)phenyl]-2-(octylamino)propan-1-ol

2-(octylamino)-1-[4-(propan-2-ylsulfanyl)phenyl]propan-1-ol

258-957-7 [EINECS]

259-329-5 [EINECS]

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

DivK1c_000364 [DBID]

KBio1_000364 [DBID]

KBio2_001625 [DBID]

KBio2_004193 [DBID]

KBio2_006761 [DBID]

KBio3_001934 [DBID]

KBioGR_001551 [DBID]

KBioSS_001625 [DBID]

MJF 12637 [DBID]

NINDS_000364 [DBID]

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Properties

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Data supplied by datasources and users.

Miscellaneous
- Compound Source:
  
  synthetic (Microsource [01501153])

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	5.864	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	2.80	ACD/LogD (pH 7.4):	3.60
ACD/BCF (pH 5.5):	14.37	ACD/BCF (pH 7.4):	92.18
ACD/KOC (pH 5.5):	31.48	ACD/KOC (pH 7.4):	201.90
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	13	Polar Surface Area:	57.56 Å²
Index of Refraction:	1.529	Molar Refractivity:	104.705 cm³
Molar Volume:	339.633 cm³	Polarizability:	41.508 10^-24cm³
Surface Tension:	40.0429992675781 dyne/cm	Density:	0.994 g/cm³
Flash Point:	236.414 °C	Enthalpy of Vaporization:	76.832 kJ/mol
Boiling Point:	467.299 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-008  (Modified Grain method)
    MP  (exp database):  62.5 deg C
    Subcooled liquid VP: 3.99E-008 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):  1.166
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.623 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 :   3.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.781E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -8.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0078
   Biowin2 (Non-Linear Model)     :   0.9078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8025  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1716
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0117
 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):  5.32E-006 Pa (3.99E-008 mm Hg)
  Log Koa (Koawin est  ): 14.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  79.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.5098 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.325E+004
      Log Koc:  4.726 

 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 = 1.985 (BCF = 96.66)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.33E+007  hours   (1.388E+006 days)
    Half-Life from Model Lake : 3.633E+008  hours   (1.514E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0015          1.79         1000       
   Water     8.39            360          1000       
   Soil      57.8            720          1000       
   Sediment  33.8            3.24e+003    0          
     Persistence Time: 1.13e+003 hr

Click to predict properties on the Chemicalize site

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Patents

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Medical Subject Headings Classification

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.08
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Kinases	TK, thymidine kinase	1kim	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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(±)-Suloctidil

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(±)-Suloctidil

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