Canonical Smiles : C1=CC(=C(C(=C1)O)O)O
Inchi Key : WQGWDDDVZFFDIG-UHFFFAOYSA-N
IUPAC : benzene-1,2,3-triol
Pubchem ID : 1057
Smiles : Oc1cccc(O)c1O
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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 : 0.328
logP: 0.458
logD7.4 : 0.238
ABSORPTION
Caco-2 Permeability : -4.895
MDCK Permeability : 0.0000139971
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.046
F20% : 0.982
F30% : 0.959
DISTRIBUTION
PPB : 0.711039
VD : 0.307
BBB Penetration : 0.043
Fu : 0.216426
METABOLISM
CYP 1A2 inhibitor : 0.102
CYP 1A2 substrate : 0.305
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.1
CYP 2C9 substrate : 0.627
CYP 2D6 inhibitor : 0.08
CYP 2D6 substrate : 0.374
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.133
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MEDICINAL CHEMISTRY
QED : 0.45
SAscore : 1.899
Fsp : 0
MCE-18 : 6
NPscore : 0.798
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 : 0.01
H-HT : 0.051
DILI : 0.06
AMES Toxicity : 0.7
Rat Oral Acute Toxicity : 0.559
FDAMDD : 0.028
Skin Sensitization : 0.948
Carcinogencity : 0.638
Eye Corrosion : 0.974
Eye Irritation : 0.975
Respiratory Toxicity : 0.84
Bioconcentration Factor : 0.801
IGC50 : 3.606
LC50FM : 3.799
LC50DM : 4.513
NR-AR : 0.005
NR-AR-LBD: 0.061
NR-AhR : 0.913
NR-Aromatase : 0.029
NR-ER : 0.274
NR-ER-LBD : 0.909
NR-PPAR-gamma : 0.695
SR-ARE : 0.705
SR-ATAD5 : 0.158
SR-HSE : 0.839
SR-MMP : 0.669
SR-p53 : 0.141
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 19.339
t1/2 : 0.935
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