Canonical Smiles : C1=Cc=C(C=C1)C(=O)Occ2=Cc(C(C(C2O)Oc(=O)C3=Cc=Cc=C3)O)O
Inchi Key : Zojarmgzfxzibh-Uhfffaoysa-N
IUPAC : (5-Benzoyloxy-3,4,6-Trihydroxycyclohexen-1-Yl)Methyl Benzoate
Pubchem ID : 14890277
Smiles : O=C(OCC1=CC(O)C(O)C(OC(=O)c2ccccc2)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 : -3.603
logP: 2.299
logD7.4 : 2.013
ABSORPTION
Caco-2 Permeability : -5.318
MDCK Permeability : 0.0000382853
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.913
F20% : 0.075
F30% : 0.99
DISTRIBUTION
PPB : 0.90841
VD : 0.938
BBB Penetration : 0.868
Fu : 0.0470224
METABOLISM
CYP 1A2 inhibitor : 0.17
CYP 1A2 substrate : 0.037
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.043
CYP 2C9 substrate : 0.092
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.132
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.121
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MEDICINAL CHEMISTRY
QED : 0.522
SAscore : 3.461
Fsp : 0.238
MCE-18 : 59.538
NPscore : 1.154
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 : 0.002
H-HT : 0.035
DILI : 0.986
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.011
Skin Sensitization : 0.043
Carcinogencity : 0.429
Eye Corrosion : 0.003
Eye Irritation : 0.02
Respiratory Toxicity : 0.054
Bioconcentration Factor : 0.481
IGC50 : 4.258
LC50FM : 4.985
LC50DM : 5.101
NR-AR : 0.035
NR-AR-LBD: 0.094
NR-AhR : 0.01
NR-Aromatase : 0.061
NR-ER : 0.148
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.052
SR-ARE : 0.059
SR-ATAD5 : 0.024
SR-HSE : 0.023
SR-MMP : 0.168
SR-p53 : 0.029
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.689
t1/2 : 0.781
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