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Details of : Flavan-3,4-Diol
Canonical Smiles : C1=Cc=C(C=C1)C2C(C(C3=Cc=Cc=C3O2)O)O
Inchi Key : Ximadjwjjomvid-Uhfffaoysa-N
IUPAC : 2-Phenyl-3,4-Dihydro-2H-Chromene-3,4-Diol
Pubchem ID : 5318979
Smiles : OC1c2ccccc2OC(c2ccccc2)C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 242.09
Volume : 252.879
Density : 0.957
nHA : 3
nHD : 2
nRot : 1
nRing : 3
Max Ring : 10
nHet: 3
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 3
TPSA : 49.69
logS : -2.733
logP: 1.983
logD7.4 : 2.389
ABSORPTION
Caco-2 Permeability : -5.035
MDCK Permeability : 0.0000149198
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.096
F20% : 0.084
F30% : 0.018
DISTRIBUTION
PPB : 0.938563
VD : 1.33
BBB Penetration : 0.66
Fu : 0.0694687
METABOLISM
CYP 1A2 inhibitor : 0.116
CYP 1A2 substrate : 0.321
CYP 2C19 inhibitor : 0.211
CYP 2C19 substrate : 0.557
CYP 2C9 inhibitor : 0.081
CYP 2C9 substrate : 0.669
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.665
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.531
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MEDICINAL CHEMISTRY
QED : 0.806
SAscore : 2.941
Fsp : 0.2
MCE-18 : 50
NPscore : 1.441
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.037
H-HT : 0.033
DILI : 0.167
AMES Toxicity : 0.205
Rat Oral Acute Toxicity : 0.086
FDAMDD : 0.023
Skin Sensitization : 0.045
Carcinogencity : 0.606
Eye Corrosion : 0.003
Eye Irritation : 0.055
Respiratory Toxicity : 0.065
Bioconcentration Factor : 1.056
IGC50 : 3.63
LC50FM : 4.095
LC50DM : 5.344
NR-AR : 0.286
NR-AR-LBD: 0.025
NR-AhR : 0.207
NR-Aromatase : 0.275
NR-ER : 0.173
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.006
SR-ARE : 0.03
SR-ATAD5 : 0.018
SR-HSE : 0.016
SR-MMP : 0.188
SR-p53 : 0.024
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.279
t1/2 : 0.202
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