Canonical Smiles : C1=C(C=C(C=C1O)O)O
Inchi Key : Qcdyqqdyxpdabm-Uhfffaoysa-N
IUPAC : Benzene-1,3,5-Triol
Pubchem ID : 359
Smiles : Oc1cc(O)cc(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 126.03
Volume : 122.237
Density : 1.031
nHA : 3
nHD : 3
nRot : 0
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 0
TPSA : 60.69
logS : -0.185
logP: 0.313
logD7.4 : 0.752
ABSORPTION
Caco-2 Permeability : -4.791
MDCK Permeability : 0.00000951152
Pgp-inhibitor : 0.011
Pgp-substrate : 0.068
HIA : 0.015
F20% : 0.993
F30% : 0.991
DISTRIBUTION
PPB : 0.507394
VD : 0.862
BBB Penetration : 0.043
Fu : 0.521682
METABOLISM
CYP 1A2 inhibitor : 0.626
CYP 1A2 substrate : 0.269
CYP 2C19 inhibitor : 0.075
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.052
CYP 2C9 substrate : 0.924
CYP 2D6 inhibitor : 0.369
CYP 2D6 substrate : 0.674
CYP 3A4 inhibitor : 0.542
CYP 3A4 substrate : 0.094
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MEDICINAL CHEMISTRY
QED : 0.482
SAscore : 2.093
Fsp : 0
MCE-18 : 6
NPscore : 0.771
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 : 0.034
H-HT : 0.212
DILI : 0.033
AMES Toxicity : 0.113
Rat Oral Acute Toxicity : 0.232
FDAMDD : 0.429
Skin Sensitization : 0.937
Carcinogencity : 0.041
Eye Corrosion : 0.971
Eye Irritation : 0.932
Respiratory Toxicity : 0.279
Bioconcentration Factor : 0.603
IGC50 : 2.229
LC50FM : 3.092
LC50DM : 4.374
NR-AR : 0.064
NR-AR-LBD: 0.049
NR-AhR : 0.769
NR-Aromatase : 0.009
NR-ER : 0.964
NR-ER-LBD : 0.989
NR-PPAR-gamma : 0.002
SR-ARE : 0.646
SR-ATAD5 : 0.012
SR-HSE : 0.648
SR-MMP : 0.921
SR-p53 : 0.075
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.917
t1/2 : 0.917
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