Canonical Smiles : C1=Cc(=Cc=C1O)O
Inchi Key : Qigbrxmkcjkvmj-Uhfffaoysa-N
IUPAC : Benzene-1,4-Diol
Pubchem ID : 785
Smiles : Oc1ccc(O)cc1
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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 : -0.011
logP: 0.781
logD7.4 : 0.89
ABSORPTION
Caco-2 Permeability : -4.511
MDCK Permeability : 0.0000138674
Pgp-inhibitor : 0.002
Pgp-substrate : 0.02
HIA : 0.011
F20% : 0.913
F30% : 0.741
DISTRIBUTION
PPB : 0.470973
VD : 1.367
BBB Penetration : 0.049
Fu : 0.480484
METABOLISM
CYP 1A2 inhibitor : 0.291
CYP 1A2 substrate : 0.263
CYP 2C19 inhibitor : 0.152
CYP 2C19 substrate : 0.075
CYP 2C9 inhibitor : 0.046
CYP 2C9 substrate : 0.907
CYP 2D6 inhibitor : 0.107
CYP 2D6 substrate : 0.845
CYP 3A4 inhibitor : 0.097
CYP 3A4 substrate : 0.217
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MEDICINAL CHEMISTRY
QED : 0.491
SAscore : 1.527
Fsp : 0
MCE-18 : 5
NPscore : 0.593
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.047
DILI : 0.034
AMES Toxicity : 0.106
Rat Oral Acute Toxicity : 0.932
FDAMDD : 0.025
Skin Sensitization : 0.91
Carcinogencity : 0.721
Eye Corrosion : 0.983
Eye Irritation : 0.982
Respiratory Toxicity : 0.466
Bioconcentration Factor : 0.833
IGC50 : 3.815
LC50FM : 3.511
LC50DM : 4.733
NR-AR : 0.042
NR-AR-LBD: 0.024
NR-AhR : 0.685
NR-Aromatase : 0.014
NR-ER : 0.92
NR-ER-LBD : 0.978
NR-PPAR-gamma : 0.002
SR-ARE : 0.72
SR-ATAD5 : 0.659
SR-HSE : 0.678
SR-MMP : 0.82
SR-p53 : 0.601
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 17.252
t1/2 : 0.903
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