Canonical Smiles : C1(C(C(OC(C1O)O)C(=O)O)O)O
Inchi Key : AEMOLEFTQBMNLQ-YMDCURPLSA-N
IUPAC : (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Pubchem ID : 439215
Smiles : O=C(O)C1OC(O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.04
Volume : 162.671
Density : 1.193
nHA : 7
nHD : 5
nRot : 1
nRing : 1
Max Ring : 6
nHet: 7
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 5
TPSA : 127.45
logS : -0.167
logP: -2.767
logD7.4 : -1.642
ABSORPTION
Caco-2 Permeability : -6.16
MDCK Permeability : 0.00100754
Pgp-inhibitor : 0
Pgp-substrate : 0.116
HIA : 0.905
F20% : 0.016
F30% : 0.972
DISTRIBUTION
PPB : 0.1348
VD : 0.282
BBB Penetration : 0.731
Fu : 0.763125
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.031
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.708
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.117
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.001
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MEDICINAL CHEMISTRY
QED : 0.298
SAscore : 3.702
Fsp : 0.833
MCE-18 : 26.182
NPscore : 2.023
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.082
DILI : 0.564
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.13
FDAMDD : 0.001
Skin Sensitization : 0.033
Carcinogencity : 0.005
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.059
Bioconcentration Factor : 0.188
IGC50 : 2.106
LC50FM : 1.578
LC50DM : 2.97
NR-AR : 0.578
NR-AR-LBD: 0.041
NR-AhR : 0.008
NR-Aromatase : 0.004
NR-ER : 0.282
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.009
SR-ARE : 0.037
SR-ATAD5 : 0.085
SR-HSE : 0.005
SR-MMP : 0.013
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.482
t1/2 : 0.831
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