Canonical Smiles : Cc1=Cc(=C(C=C1)O)O
Inchi Key : Zbcatmyqydctiz-Uhfffaoysa-N
IUPAC : 4-Methylbenzene-1,2-Diol
Pubchem ID : 9958
Smiles : Cc1ccc(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 124.05
Volume : 130.743
Density : 0.949
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 : -0.278
logP: 1.505
logD7.4 : 1.645
ABSORPTION
Caco-2 Permeability : -4.44
MDCK Permeability : 0.0000178638
Pgp-inhibitor : 0.001
Pgp-substrate : 0.06
HIA : 0.005
F20% : 0.869
F30% : 0.765
DISTRIBUTION
PPB : 0.733413
VD : 0.507
BBB Penetration : 0.066
Fu : 0.182119
METABOLISM
CYP 1A2 inhibitor : 0.744
CYP 1A2 substrate : 0.899
CYP 2C19 inhibitor : 0.18
CYP 2C19 substrate : 0.155
CYP 2C9 inhibitor : 0.107
CYP 2C9 substrate : 0.809
CYP 2D6 inhibitor : 0.315
CYP 2D6 substrate : 0.848
CYP 3A4 inhibitor : 0.06
CYP 3A4 substrate : 0.233
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MEDICINAL CHEMISTRY
QED : 0.513
SAscore : 1.653
Fsp : 0.143
MCE-18 : 6
NPscore : 0.527
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.039
DILI : 0.083
AMES Toxicity : 0.524
Rat Oral Acute Toxicity : 0.825
FDAMDD : 0.292
Skin Sensitization : 0.935
Carcinogencity : 0.637
Eye Corrosion : 0.974
Eye Irritation : 0.989
Respiratory Toxicity : 0.854
Bioconcentration Factor : 0.903
IGC50 : 3.743
LC50FM : 3.963
LC50DM : 4.788
NR-AR : 0.021
NR-AR-LBD: 0.006
NR-AhR : 0.774
NR-Aromatase : 0.018
NR-ER : 0.252
NR-ER-LBD : 0.706
NR-PPAR-gamma : 0.01
SR-ARE : 0.518
SR-ATAD5 : 0.107
SR-HSE : 0.777
SR-MMP : 0.618
SR-p53 : 0.037
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 : 19.151
t1/2 : 0.918
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