Canonical Smiles : CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
Inchi Key : GOZCEKPKECLKNO-RKQHYHRCSA-N
IUPAC : 1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
Pubchem ID : 92123
Smiles : CC(=O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 298.11
Volume : 284.573
Density : 1.048
nHA : 7
nHD : 4
nRot : 4
nRing : 2
Max Ring : 6
nHet: 7
fChar : 0
nRig : 13
Flexibility : 0.308
Stereo Centers : 5
TPSA : 116.45
logS : -1.401
logP: -0.762
logD7.4 : 0.509
ABSORPTION
Caco-2 Permeability : -5.411
MDCK Permeability : 0.000225436
Pgp-inhibitor : 0.001
Pgp-substrate : 0.037
HIA : 0.821
F20% : 0.008
F30% : 0.926
DISTRIBUTION
PPB : 0.373816
VD : 0.38
BBB Penetration : 0.74
Fu : 0.495184
METABOLISM
CYP 1A2 inhibitor : 0.06
CYP 1A2 substrate : 0.056
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.202
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.214
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.262
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.063
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MEDICINAL CHEMISTRY
QED : 0.53
SAscore : 3.275
Fsp : 0.5
MCE-18 : 48.667
NPscore : 1.445
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.052
H-HT : 0.027
DILI : 0.843
AMES Toxicity : 0.151
Rat Oral Acute Toxicity : 0.048
FDAMDD : 0.003
Skin Sensitization : 0.047
Carcinogencity : 0.8
Eye Corrosion : 0.003
Eye Irritation : 0.024
Respiratory Toxicity : 0.019
Bioconcentration Factor : 0.468
IGC50 : 2.834
LC50FM : 2.577
LC50DM : 3.959
NR-AR : 0.253
NR-AR-LBD: 0.017
NR-AhR : 0.021
NR-Aromatase : 0.013
NR-ER : 0.162
NR-ER-LBD : 0.093
NR-PPAR-gamma : 0.004
SR-ARE : 0.047
SR-ATAD5 : 0.028
SR-HSE : 0.007
SR-MMP : 0.013
SR-p53 : 0.019
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.713
t1/2 : 0.432
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