Canonical Smiles : Coc1=Cc(=Cc(=C1Oc2C(C(C(C(O2)Co)O)O)O)Oc)C=Cco
Inchi Key : Qjvxkwhhamztby-Gcpoehjpsa-N
IUPAC : (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-[(E)-3-Hydroxyprop-1-Enyl]-2,6-Dimethoxyphenoxy]Oxane-3,4,5-Triol
Pubchem ID : 5316860
Smiles : COc1cc(C=CCO)cc(OC)c1OC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 372.14
Volume : 354.041
Density : 1.051
nHA : 9
nHD : 5
nRot : 7
nRing : 2
Max Ring : 6
nHet: 9
fChar : 0
nRig : 13
Flexibility : 0.538
Stereo Centers : 5
TPSA : 138.07
logS : -1.264
logP: -0.633
logD7.4 : -0.007
ABSORPTION
Caco-2 Permeability : -5.447
MDCK Permeability : 0.000173538
Pgp-inhibitor : 0
Pgp-substrate : 0.428
HIA : 0.802
F20% : 0.084
F30% : 0.751
DISTRIBUTION
PPB : 0.273666
VD : 0.55
BBB Penetration : 0.617
Fu : 0.420223
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.127
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.747
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.281
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.268
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.031
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MEDICINAL CHEMISTRY
QED : 0.403
SAscore : 3.723
Fsp : 0.529
MCE-18 : 50.769
NPscore : 1.913
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.054
H-HT : 0.234
DILI : 0.044
AMES Toxicity : 0.127
Rat Oral Acute Toxicity : 0.157
FDAMDD : 0.025
Skin Sensitization : 0.299
Carcinogencity : 0.128
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.028
Bioconcentration Factor : 0.494
IGC50 : 1.619
LC50FM : 2.683
LC50DM : 2.715
NR-AR : 0.636
NR-AR-LBD: 0.211
NR-AhR : 0.016
NR-Aromatase : 0.387
NR-ER : 0.114
NR-ER-LBD : 0.135
NR-PPAR-gamma : 0.005
SR-ARE : 0.129
SR-ATAD5 : 0.199
SR-HSE : 0.015
SR-MMP : 0.016
SR-p53 : 0.16
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.401
t1/2 : 0.741
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