Canonical Smiles : Coc1=C(C=Cc(=C1)Cc=C)Oc2C(C(C(C(O2)Co)O)O)O
Inchi Key : Vadsvxsgifbzli-Uhfffaoysa-N
IUPAC : 2-(Hydroxymethyl)-6-(2-Methoxy-4-Prop-2-Enylphenoxy)Oxane-3,4,5-Triol
Pubchem ID : 9945189
Smiles : C=CCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.14
Volume : 319.165
Density : 1.022
nHA : 7
nHD : 4
nRot : 6
nRing : 2
Max Ring : 6
nHet: 7
fChar : 0
nRig : 13
Flexibility : 0.462
Stereo Centers : 5
TPSA : 108.61
logS : -1.638
logP: -0.055
logD7.4 : 0.893
ABSORPTION
Caco-2 Permeability : -5.285
MDCK Permeability : 0.000237244
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.726
F20% : 0.033
F30% : 0.979
DISTRIBUTION
PPB : 0.703942
VD : 0.566
BBB Penetration : 0.729
Fu : 0.245696
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.127
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.722
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.472
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.703
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.094
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MEDICINAL CHEMISTRY
QED : 0.527
SAscore : 3.552
Fsp : 0.5
MCE-18 : 47.833
NPscore : 1.781
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 : 0.02
H-HT : 0.036
DILI : 0.071
AMES Toxicity : 0.345
Rat Oral Acute Toxicity : 0.058
FDAMDD : 0.015
Skin Sensitization : 0.045
Carcinogencity : 0.757
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.04
Bioconcentration Factor : 0.684
IGC50 : 2.922
LC50FM : 3.355
LC50DM : 4.42
NR-AR : 0.706
NR-AR-LBD: 0.286
NR-AhR : 0.028
NR-Aromatase : 0.037
NR-ER : 0.124
NR-ER-LBD : 0.062
NR-PPAR-gamma : 0.005
SR-ARE : 0.052
SR-ATAD5 : 0.023
SR-HSE : 0.012
SR-MMP : 0.018
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.481
t1/2 : 0.629
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