|
Details of : 1’-hydroxychavicol Acetate
Canonical Smiles : CC(=O)OC1=CC=C(C=C1)C(C=C)O
Inchi Key : GKYVDAMMLMMJGZ-UHFFFAOYSA-N
IUPAC : [4-(1-hydroxyprop-2-enyl)phenyl] acetate
Pubchem ID : 71596738
Smiles : C=CC(O)c1ccc(OC(C)=O)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 192.08
Volume : 203.444
Density : 0.944
nHA : 3
nHD : 1
nRot : 4
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 0.5
Stereo Centers : 1
TPSA : 46.53
logS : -2.058
logP: 1.257
logD7.4 : 1.207
ABSORPTION
Caco-2 Permeability : -4.374
MDCK Permeability : 0.000024626
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.011
F20% : 0.007
F30% : 0.006
DISTRIBUTION
PPB : 0.60757
VD : 0.359
BBB Penetration : 0.969
Fu : 0.390361
METABOLISM
CYP 1A2 inhibitor : 0.117
CYP 1A2 substrate : 0.188
CYP 2C19 inhibitor : 0.188
CYP 2C19 substrate : 0.575
CYP 2C9 inhibitor : 0.078
CYP 2C9 substrate : 0.927
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.751
CYP 3A4 inhibitor : 0.031
CYP 3A4 substrate : 0.368
|
|
MEDICINAL CHEMISTRY
QED : 0.451
SAscore : 2.635
Fsp : 0.182
MCE-18 : 14
NPscore : 1.021
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.013
DILI : 0.096
AMES Toxicity : 0.105
Rat Oral Acute Toxicity : 0.198
FDAMDD : 0.913
Skin Sensitization : 0.118
Carcinogencity : 0.513
Eye Corrosion : 0.004
Eye Irritation : 0.618
Respiratory Toxicity : 0.244
Bioconcentration Factor : 0.543
IGC50 : 2.888
LC50FM : 4.478
LC50DM : 5.249
NR-AR : 0.163
NR-AR-LBD: 0.017
NR-AhR : 0.039
NR-Aromatase : 0.006
NR-ER : 0.187
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.005
SR-ARE : 0.026
SR-ATAD5 : 0.018
SR-HSE : 0.036
SR-MMP : 0.04
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.084
t1/2 : 0.678
|
|