Canonical Smiles : C1=CC(=CC(=C1)O)O
Inchi Key : GHMLBKRAJCXXBS-UHFFFAOYSA-N
IUPAC : benzene-1,3-diol
Pubchem ID : 5054
Smiles : Oc1cccc(O)c1
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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 : 0.273
logP: 0.814
logD7.4 : 0.957
ABSORPTION
Caco-2 Permeability : -4.499
MDCK Permeability : 0.0000150033
Pgp-inhibitor : 0.002
Pgp-substrate : 0.013
HIA : 0.011
F20% : 0.954
F30% : 0.902
DISTRIBUTION
PPB : 0.441893
VD : 1.477
BBB Penetration : 0.048
Fu : 0.49866
METABOLISM
CYP 1A2 inhibitor : 0.645
CYP 1A2 substrate : 0.375
CYP 2C19 inhibitor : 0.131
CYP 2C19 substrate : 0.071
CYP 2C9 inhibitor : 0.042
CYP 2C9 substrate : 0.856
CYP 2D6 inhibitor : 0.269
CYP 2D6 substrate : 0.751
CYP 3A4 inhibitor : 0.149
CYP 3A4 substrate : 0.165
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MEDICINAL CHEMISTRY
QED : 0.525
SAscore : 1.687
Fsp : 0
MCE-18 : 5
NPscore : 0.659
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 : 0.033
H-HT : 0.097
DILI : 0.034
AMES Toxicity : 0.085
Rat Oral Acute Toxicity : 0.915
FDAMDD : 0.038
Skin Sensitization : 0.924
Carcinogencity : 0.436
Eye Corrosion : 0.981
Eye Irritation : 0.979
Respiratory Toxicity : 0.196
Bioconcentration Factor : 0.767
IGC50 : 2.778
LC50FM : 3.253
LC50DM : 4.466
NR-AR : 0.029
NR-AR-LBD: 0.017
NR-AhR : 0.368
NR-Aromatase : 0.009
NR-ER : 0.862
NR-ER-LBD : 0.952
NR-PPAR-gamma : 0.002
SR-ARE : 0.289
SR-ATAD5 : 0.02
SR-HSE : 0.253
SR-MMP : 0.741
SR-p53 : 0.03
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 : 16.027
t1/2 : 0.918
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