Canonical Smiles : CC1=CC(C(CC1)C(C)C)OC(=O)C
Inchi Key : NADGBBLSBLDJEH-NEPJUHHUSA-N
IUPAC : [(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate
Pubchem ID : 6427503
Smiles : CC1=CC(C(CC1)C(C)C)OC(=O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.15
Volume : 219.859
Density : 0.892
nHA : 2
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 2
TPSA : 26.3
logS : -2.802
logP: 3.168
logD7.4 : 2.886
ABSORPTION
Caco-2 Permeability : -4.34
MDCK Permeability : 0.0000242185
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.007
F20% : 0.128
F30% : 0.147
DISTRIBUTION
PPB : 0.929404
VD : 1.479
BBB Penetration : 0.791
Fu : 0.0745763
METABOLISM
CYP 1A2 inhibitor : 0.329
CYP 1A2 substrate : 0.125
CYP 2C19 inhibitor : 0.086
CYP 2C19 substrate : 0.882
CYP 2C9 inhibitor : 0.329
CYP 2C9 substrate : 0.399
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.15
CYP 3A4 inhibitor : 0.085
CYP 3A4 substrate : 0.354
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MEDICINAL CHEMISTRY
QED : 0.501
SAscore : 3.542
Fsp : 0.75
MCE-18 : 19.048
NPscore : 2.685
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.822
DILI : 0.822
AMES Toxicity : 0.14
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.026
Skin Sensitization : 0.072
Carcinogencity : 0.228
Eye Corrosion : 0.105
Eye Irritation : 0.61
Respiratory Toxicity : 0.305
Bioconcentration Factor : 1.736
IGC50 : 2.597
LC50FM : 4.331
LC50DM : 5.581
NR-AR : 0.106
NR-AR-LBD: 0.005
NR-AhR : 0.014
NR-Aromatase : 0.003
NR-ER : 0.109
NR-ER-LBD : 0.425
NR-PPAR-gamma : 0.006
SR-ARE : 0.021
SR-ATAD5 : 0.003
SR-HSE : 0.296
SR-MMP : 0.034
SR-p53 : 0.01
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 : 0
EXCRETION
CL : 3.437
t1/2 : 0.344
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