Canonical Smiles : C1=Cc=C(C=C1)C(=O)Occ2(C=Cc(C(C2O)O)Oc(=O)C3=Cc=Cc=C3)O
Inchi Key : Pcfgxgdgoliqte-Uhfffaoysa-N
IUPAC : (4-Benzoyloxy-1,5,6-Trihydroxycyclohex-2-En-1-Yl)Methyl Benzoate
Pubchem ID : 14890283
Smiles : O=C(OCC1(O)C=CC(OC(=O)c2ccccc2)C(O)C1O)c1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 384.12
Volume : 383.906
Density : 1.001
nHA : 7
nHD : 3
nRot : 7
nRing : 3
Max Ring : 6
nHet: 7
fChar : 0
nRig : 20
Flexibility : 0.35
Stereo Centers : 4
TPSA : 113.29
logS : -3.694
logP: 2.438
logD7.4 : 2.13
ABSORPTION
Caco-2 Permeability : -5.291
MDCK Permeability : 0.0000329007
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.845
F20% : 0.621
F30% : 0.895
DISTRIBUTION
PPB : 0.926622
VD : 1.074
BBB Penetration : 0.909
Fu : 0.0371536
METABOLISM
CYP 1A2 inhibitor : 0.173
CYP 1A2 substrate : 0.062
CYP 2C19 inhibitor : 0.091
CYP 2C19 substrate : 0.071
CYP 2C9 inhibitor : 0.183
CYP 2C9 substrate : 0.34
CYP 2D6 inhibitor : 0.062
CYP 2D6 substrate : 0.128
CYP 3A4 inhibitor : 0.12
CYP 3A4 substrate : 0.164
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MEDICINAL CHEMISTRY
QED : 0.522
SAscore : 3.655
Fsp : 0.238
MCE-18 : 62.846
NPscore : 1.455
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.028
DILI : 0.944
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.004
Skin Sensitization : 0.037
Carcinogencity : 0.025
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.016
Bioconcentration Factor : 0.427
IGC50 : 4.314
LC50FM : 4.356
LC50DM : 4.874
NR-AR : 0.012
NR-AR-LBD: 0.035
NR-AhR : 0.022
NR-Aromatase : 0.339
NR-ER : 0.442
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.028
SR-ARE : 0.056
SR-ATAD5 : 0.04
SR-HSE : 0.017
SR-MMP : 0.642
SR-p53 : 0.072
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.657
t1/2 : 0.631
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