Canonical Smiles : COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O
Inchi Key : RAGZUCNPTLULOL-UHFFFAOYSA-N
IUPAC : 1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
Pubchem ID : 73210496
Smiles : COc1cc(C=CC(=O)OC2CC(O)(C(=O)O)CC(O)C2O)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 368.11
Volume : 348.769
Density : 1.055
nHA : 9
nHD : 5
nRot : 6
nRing : 2
Max Ring : 6
nHet: 9
fChar : 0
nRig : 15
Flexibility : 0.4
Stereo Centers : 4
TPSA : 153.75
logS : -1.356
logP: 0.135
logD7.4 : 0.193
ABSORPTION
Caco-2 Permeability : -6.036
MDCK Permeability : 0.000117669
Pgp-inhibitor : 0
Pgp-substrate : 0.406
HIA : 0.929
F20% : 0.967
F30% : 0.995
DISTRIBUTION
PPB : 0.767901
VD : 0.298
BBB Penetration : 0.701
Fu : 0.183774
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.09
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.67
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.168
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.041
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MEDICINAL CHEMISTRY
QED : 0.347
SAscore : 3.774
Fsp : 0.412
MCE-18 : 59.5
NPscore : 2.093
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.174
DILI : 0.042
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.169
Skin Sensitization : 0.05
Carcinogencity : 0.058
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.029
Bioconcentration Factor : 0.247
IGC50 : 2.582
LC50FM : 3.205
LC50DM : 4.581
NR-AR : 0.401
NR-AR-LBD: 0.573
NR-AhR : 0.101
NR-Aromatase : 0.192
NR-ER : 0.203
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.763
SR-ARE : 0.351
SR-ATAD5 : 0.403
SR-HSE : 0.187
SR-MMP : 0.33
SR-p53 : 0.685
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.019
t1/2 : 0.92
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