InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2

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Search term: CZMRCDWAGMRECN-UHFFFAOYAQ
Found by InChIKey (full match)

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Inherent Properties, Identifiers and References

ChemSpider ID:	1083
Empirical Formula:	C₁₂H₂₂O₁₁
Molecular Weight:	342.2965
Nominal Mass:	342 Da
Average Mass:	342.2965 Da
Monoisotopic Mass:	342.116212 Da

Systematic Name:

2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)CO

InChI:

InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2

InChIKey:

CZMRCDWAGMRECN-UHFFFAOYAQ

Std. InChI:

InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2

Std. InChIKey:

CZMRCDWAGMRECN-UHFFFAOYSA-N

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Supplemental Information

Links & References

Mehran Yazdanian, Susan L. Glynn, James L. Wright and Amale Hawi. Correlating Partitioning and Caco-2 Cell Permeability of Structurally Diverse Small Molecular Weight Compounds, Pharm. Res. 1998, 15(9), 1490-1494

[DOI: 10.1023/A:1011930411574]

51 compounds and their % Absorbed values have been provided in the paper. For some compounds the values have either not been given or indicated as irregular/poor/erratic/rapidly metabolized. THe datasets are available from QSAR World: http://www.qsarworld.com/qsar-datasets-yazdanian.php

Jonathan Burns, Donald F. Weaver. A Mathematical Model for Prediction of Drug Molecule Diffusion across the Blood-Brain Barrier, Can. J. Neurol. Sci. 2004, 31, 520-527.

This URL links to the dataset on QSAR world Compounds and their property with respect to crossing of the "Blood-Brain Barrier" (BBB) have been given in the paper. In all 80 compounds with their BBB permabilty have been given in the files provided here. 45 "Cross" the BBB while 35 "Do Not Cross" the BBB

Names and Synonyms

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

2-{[3,4-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydro-2-furanyl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

2-{[3,4-Dihydroxy-2,5-bis(hydroxyméthyl)tétrahydro-2-furanyl]oxy}-6-(hydroxyméthyl)tétrahydro-2H-pyran-3,4,5-triol

hex-2-ulofuranosyl hexopyranoside

hexopyranoside, 2-hexulofuranosyl

2-(3,4-Dihydroxy-2,5-bis-hydroxymethyl-tetrahydro-furan-2-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol

57-50-1 [RN]

Sucrose.

Database ID(s)

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

ACD/Labs Predicted Properties

ACD/LogP:	-3.48	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	-3.48	ACD/LogD (pH 7.4):	-3.48
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	11	#H bond donors:	8
#Freely Rotating Bonds:	13	Polar Surface Area:	101.53 Å²
Index of Refraction:	1.656	Molar Refractivity:	70.85 cm³
Molar Volume:	192.8 cm³	Polarizability:	28.09 10^-24cm³
Surface Tension:	113 dyne/cm	Density:	1.77 g/cm³
Flash Point:	375.4 °C	Enthalpy of Vaporization:	116.71 kJ/mol
Boiling Point:	697.1 °C at 760 mmHg	Vapour Pressure:	1.79E-22 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.27
    Log Kow (Exper. database match) =  -3.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-016  (Modified Grain method)
    MP  (exp database):  185.5 deg C
    Subcooled liquid VP: 1.68E-014 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):  1e+006
       log Kow used: -3.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.1e+006 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  2100000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.70  (exp database)
  Log Kaw used:  -19.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6284
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4844  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2068  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3027
   Biowin6 (MITI Non-Linear Model):   0.7325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1858
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.24E-012 Pa (1.68E-014 mm Hg)
  Log Koa (Koawin est  ): 16.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+006 
       Octanol/air (Koa) model:  2.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7988 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.70 (expkow database)

 Volatilization from Water:
    Henry LC:  4.47E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.423E+018  hours   (1.01E+017 days)
    Half-Life from Model Lake : 2.644E+019  hours   (1.102E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.12e-007       2.24         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 8, 16, 0, 0, 14, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.89
Other Enzymes	NA, neuraminidase	1a4g	0.05
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	ADA, adenosine deaminase	1stw	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00

Feedback

Date	Severity	Status	Feedback
09/02/2008 14:10:27	Normal	Fixed	Not sucrose...check identifiers. Verdict: ALl confusing identifiers removed