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Details of : Dihydrostilbene Dihydroxyresveratrol
Canonical Smiles : OC(=C(C1=CC(O)=CC(O)=C1)O)C1=CC=C(O)C=C1.C1(CC=CC=C1)C=CC1=CC=CC=C1
Inchi Key : VTMBBGWUPUIZBL-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : O=C(c1cc(O)cc(O)c1)C(O)c1ccc(O)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 260.07
Volume : 259.083
Density : 1.004
nHA : 5
nHD : 4
nRot : 3
nRing : 2
Max Ring : 6
nHet: 5
fChar : 0
nRig : 13
Flexibility : 0.231
Stereo Centers : 1
TPSA : 97.99
logS : -2.978
logP: 1.173
logD7.4 : 1.277
ABSORPTION
Caco-2 Permeability : -5.079
MDCK Permeability : 0.0000056452
Pgp-inhibitor : 0.02
Pgp-substrate : 0.051
HIA : 0.032
F20% : 0.747
F30% : 0.158
DISTRIBUTION
PPB : 0.758664
VD : 0.456
BBB Penetration : 0.073
Fu : 0.220851
METABOLISM
CYP 1A2 inhibitor : 0.506
CYP 1A2 substrate : 0.076
CYP 2C19 inhibitor : 0.108
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.27
CYP 2C9 substrate : 0.93
CYP 2D6 inhibitor : 0.471
CYP 2D6 substrate : 0.547
CYP 3A4 inhibitor : 0.877
CYP 3A4 substrate : 0.145
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MEDICINAL CHEMISTRY
QED : 0.63
SAscore : 2.716
Fsp : 0.071
MCE-18 : 26
NPscore : 0.542
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 : 0.064
H-HT : 0.121
DILI : 0.067
AMES Toxicity : 0.066
Rat Oral Acute Toxicity : 0.115
FDAMDD : 0.046
Skin Sensitization : 0.873
Carcinogencity : 0.023
Eye Corrosion : 0.003
Eye Irritation : 0.696
Respiratory Toxicity : 0.064
Bioconcentration Factor : 0.54
IGC50 : 2.787
LC50FM : 3.622
LC50DM : 4.766
NR-AR : 0.251
NR-AR-LBD: 0.174
NR-AhR : 0.9
NR-Aromatase : 0.055
NR-ER : 0.981
NR-ER-LBD : 0.978
NR-PPAR-gamma : 0.004
SR-ARE : 0.739
SR-ATAD5 : 0.134
SR-HSE : 0.248
SR-MMP : 0.957
SR-p53 : 0.554
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 : 1
EXCRETION
CL : 5.89
t1/2 : 0.825
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