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Details of : (+)-8-Acetoxy-Carvone
Canonical Smiles : CC(=O)O[C@@]1(CC=C(C)C(=O)C1)C(C)=C
Inchi Key : GEACSAQGZQDKCB-GFCCVEGCSA-N
IUPAC : (1R)-4-methyl-5-oxo-1-(prop-1-en-2-yl)cyclohex-3-en-1-yl acetate
Pubchem ID :
Smiles : C=C(C)[C@@]1(OC(C)=O)C=CC(C)C(=O)C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 208.11
Volume : 223.377
Density : 0.932
nHA : 3
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 9
Flexibility : 0.333
Stereo Centers : 2
TPSA : 43.37
logS : -2.247
logP: 1.66
logD7.4 : 0.853
ABSORPTION
Caco-2 Permeability : -4.555
MDCK Permeability : 0.00003223
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.005
F20% : 0.015
F30% : 0.013
DISTRIBUTION
PPB : 0.380128
VD : 0.711
BBB Penetration : 0.982
Fu : 0.731572
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.517
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.772
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.078
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.132
CYP 3A4 inhibitor : 0.129
CYP 3A4 substrate : 0.4
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MEDICINAL CHEMISTRY
QED : 0.515
SAscore : 4.397
Fsp : 0.5
MCE-18 : 23.333
NPscore : 1.845
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.442
DILI : 0.79
AMES Toxicity : 0.321
Rat Oral Acute Toxicity : 0.719
FDAMDD : 0.026
Skin Sensitization : 0.245
Carcinogencity : 0.898
Eye Corrosion : 0.856
Eye Irritation : 0.132
Respiratory Toxicity : 0.96
Bioconcentration Factor : 0.451
IGC50 : 3.984
LC50FM : 4.087
LC50DM : 4.227
NR-AR : 0.007
NR-AR-LBD: 0.021
NR-AhR : 0.022
NR-Aromatase : 0.032
NR-ER : 0.143
NR-ER-LBD : 0.042
NR-PPAR-gamma : 0.014
SR-ARE : 0.023
SR-ATAD5 : 0.069
SR-HSE : 0.054
SR-MMP : 0.455
SR-p53 : 0.814
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.354
t1/2 : 0.654
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