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Details of : 2-C-Hydroxy-Methyl-D-Erythrono-1,4-Lactone
Canonical Smiles : CC1(C(COC1=O)O)O
Inchi Key : OHTGZAWPVDWARE-UHFFFAOYSA-N
IUPAC : 3,4-dihydroxy-3-methyloxolan-2-one
Pubchem ID : 11469098
Smiles : CC1(O)C(=O)OCC1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 132.04
Volume : 119.004
Density : 1.11
nHA : 4
nHD : 2
nRot : 0
nRing : 1
Max Ring : 5
nHet: 4
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 2
TPSA : 66.76
logS : -0.152
logP: -0.508
logD7.4 : -0.256
ABSORPTION
Caco-2 Permeability : -5.009
MDCK Permeability : 0.00115338
Pgp-inhibitor : 0
Pgp-substrate : 0.017
HIA : 0.12
F20% : 0.045
F30% : 0.326
DISTRIBUTION
PPB : 0.0913781
VD : 0.623
BBB Penetration : 0.969
Fu : 0.868255
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.27
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.467
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.172
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.161
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.136
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MEDICINAL CHEMISTRY
QED : 0.4
SAscore : 3.993
Fsp : 0.8
MCE-18 : 21.333
NPscore : 2.503
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.04
H-HT : 0.063
DILI : 0.091
AMES Toxicity : 0.296
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.007
Skin Sensitization : 0.074
Carcinogencity : 0.04
Eye Corrosion : 0.005
Eye Irritation : 0.086
Respiratory Toxicity : 0.014
Bioconcentration Factor : 0.405
IGC50 : 1.445
LC50FM : 1.871
LC50DM : 2.87
NR-AR : 0.022
NR-AR-LBD: 0.085
NR-AhR : 0.01
NR-Aromatase : 0.013
NR-ER : 0.081
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.01
SR-ARE : 0.046
SR-ATAD5 : 0.023
SR-HSE : 0.009
SR-MMP : 0.037
SR-p53 : 0.171
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.386
t1/2 : 0.731
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