Canonical Smiles : C1=Cc=C(C(=C1)O)O
Inchi Key : Ycimnllnpgfghc-Uhfffaoysa-N
IUPAC : Benzene-1,2-Diol
Pubchem ID : 289
Smiles : Oc1ccccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 110.04
Volume : 113.447
Density : 0.97
nHA : 2
nHD : 2
nRot : 0
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 0
TPSA : 40.46
logS : 0.369
logP: 1.018
logD7.4 : 1.002
ABSORPTION
Caco-2 Permeability : -4.444
MDCK Permeability : 0.0000212317
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.016
F20% : 0.957
F30% : 0.799
DISTRIBUTION
PPB : 0.562465
VD : 0.681
BBB Penetration : 0.083
Fu : 0.298412
METABOLISM
CYP 1A2 inhibitor : 0.354
CYP 1A2 substrate : 0.398
CYP 2C19 inhibitor : 0.105
CYP 2C19 substrate : 0.093
CYP 2C9 inhibitor : 0.058
CYP 2C9 substrate : 0.664
CYP 2D6 inhibitor : 0.213
CYP 2D6 substrate : 0.648
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.201
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MEDICINAL CHEMISTRY
QED : 0.491
SAscore : 1.503
Fsp : 0
MCE-18 : 5
NPscore : 0.521
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.035
DILI : 0.058
AMES Toxicity : 0.62
Rat Oral Acute Toxicity : 0.898
FDAMDD : 0.022
Skin Sensitization : 0.933
Carcinogencity : 0.726
Eye Corrosion : 0.983
Eye Irritation : 0.991
Respiratory Toxicity : 0.906
Bioconcentration Factor : 0.89
IGC50 : 3.705
LC50FM : 3.999
LC50DM : 4.731
NR-AR : 0.021
NR-AR-LBD: 0.022
NR-AhR : 0.75
NR-Aromatase : 0.046
NR-ER : 0.223
NR-ER-LBD : 0.875
NR-PPAR-gamma : 0.014
SR-ARE : 0.554
SR-ATAD5 : 0.089
SR-HSE : 0.686
SR-MMP : 0.53
SR-p53 : 0.03
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 19.007
t1/2 : 0.93
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