Canonical Smiles : Cc(=O)C1=Cc(=C(C=C1)Oc2C(C(C(C(O2)Co)O)O)O)Oc
Inchi Key : Quozwmjftquxon-Uxxrcyhcsa-N
IUPAC : 1-[3-Methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Ethanone
Pubchem ID : 164648
Smiles : COc1cc(C(C)=O)ccc1OC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.12
Volume : 310.659
Density : 1.056
nHA : 8
nHD : 4
nRot : 5
nRing : 2
Max Ring : 6
nHet: 8
fChar : 0
nRig : 13
Flexibility : 0.385
Stereo Centers : 5
TPSA : 125.68
logS : -1.374
logP: -0.596
logD7.4 : 0.416
ABSORPTION
Caco-2 Permeability : -5.552
MDCK Permeability : 0.000164734
Pgp-inhibitor : 0.001
Pgp-substrate : 0.222
HIA : 0.846
F20% : 0.015
F30% : 0.687
DISTRIBUTION
PPB : 0.29959
VD : 0.35
BBB Penetration : 0.747
Fu : 0.531179
METABOLISM
CYP 1A2 inhibitor : 0.033
CYP 1A2 substrate : 0.113
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.596
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.423
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.323
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.056
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MEDICINAL CHEMISTRY
QED : 0.511
SAscore : 3.358
Fsp : 0.533
MCE-18 : 51.522
NPscore : 1.421
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 : 0.042
H-HT : 0.037
DILI : 0.689
AMES Toxicity : 0.218
Rat Oral Acute Toxicity : 0.032
FDAMDD : 0.005
Skin Sensitization : 0.028
Carcinogencity : 0.191
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.01
Bioconcentration Factor : 0.527
IGC50 : 2.562
LC50FM : 2.546
LC50DM : 3.397
NR-AR : 0.619
NR-AR-LBD: 0.107
NR-AhR : 0.016
NR-Aromatase : 0.017
NR-ER : 0.132
NR-ER-LBD : 0.063
NR-PPAR-gamma : 0.003
SR-ARE : 0.052
SR-ATAD5 : 0.062
SR-HSE : 0.008
SR-MMP : 0.012
SR-p53 : 0.015
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.238
t1/2 : 0.615
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