Canonical Smiles : CC1=C(C(CC(=O)C1)(C)C)C=CC(=O)C
Inchi Key : LNMVXVDYZPDPLE-AATRIKPKSA-N
IUPAC : 3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one
Pubchem ID : 6427090
Smiles : CC(=O)C=CC1=C(C)CC(=O)CC1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 206.13
Volume : 231.882
Density : 0.889
nHA : 2
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 9
Flexibility : 0.222
Stereo Centers : 0
TPSA : 34.14
logS : -2.188
logP: 1.952
logD7.4 : 1.275
ABSORPTION
Caco-2 Permeability : -4.772
MDCK Permeability : 0.000036739
Pgp-inhibitor : 0.853
Pgp-substrate : 0.095
HIA : 0.012
F20% : 0.004
F30% : 0.002
DISTRIBUTION
PPB : 0.684362
VD : 0.918
BBB Penetration : 0.974
Fu : 0.332378
METABOLISM
CYP 1A2 inhibitor : 0.037
CYP 1A2 substrate : 0.139
CYP 2C19 inhibitor : 0.228
CYP 2C19 substrate : 0.873
CYP 2C9 inhibitor : 0.056
CYP 2C9 substrate : 0.586
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.756
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.445
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MEDICINAL CHEMISTRY
QED : 0.651
SAscore : 3.187
Fsp : 0.538
MCE-18 : 13
NPscore : 1.638
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 : 0.015
H-HT : 0.207
DILI : 0.307
AMES Toxicity : 0.485
Rat Oral Acute Toxicity : 0.627
FDAMDD : 0.587
Skin Sensitization : 0.856
Carcinogencity : 0.865
Eye Corrosion : 0.803
Eye Irritation : 0.757
Respiratory Toxicity : 0.982
Bioconcentration Factor : 0.505
IGC50 : 4.125
LC50FM : 3.623
LC50DM : 3.903
NR-AR : 0.027
NR-AR-LBD: 0.049
NR-AhR : 0.027
NR-Aromatase : 0.052
NR-ER : 0.066
NR-ER-LBD : 0.232
NR-PPAR-gamma : 0.947
SR-ARE : 0.154
SR-ATAD5 : 0.026
SR-HSE : 0.361
SR-MMP : 0.351
SR-p53 : 0.073
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.617
t1/2 : 0.856
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