Canonical Smiles : CC1=CCCC(C1C=CC(=O)C)(C)C
Inchi Key : UZFLPKAIBPNNCA-BQYQJAHWSA-N
IUPAC : (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Pubchem ID : 5282108
Smiles : CC(=O)C=CC1=C(C)CCCC1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 192.15
Volume : 225.729
Density : 0.851
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 0
TPSA : 17.07
logS : -3.816
logP: 3.535
logD7.4 : 2.938
ABSORPTION
Caco-2 Permeability : -4.615
MDCK Permeability : 0.0000233382
Pgp-inhibitor : 0.962
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.029
F30% : 0.005
DISTRIBUTION
PPB : 0.938446
VD : 2.526
BBB Penetration : 0.107
Fu : 0.063162
METABOLISM
CYP 1A2 inhibitor : 0.446
CYP 1A2 substrate : 0.869
CYP 2C19 inhibitor : 0.365
CYP 2C19 substrate : 0.922
CYP 2C9 inhibitor : 0.083
CYP 2C9 substrate : 0.798
CYP 2D6 inhibitor : 0.301
CYP 2D6 substrate : 0.871
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.586
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MEDICINAL CHEMISTRY
QED : 0.61
SAscore : 2.719
Fsp : 0.615
MCE-18 : 12.429
NPscore : 2.09
Lipinski Rule : Accepted
Pfizer Rule : Rejected
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 : 0.358
DILI : 0.144
AMES Toxicity : 0.089
Rat Oral Acute Toxicity : 0.497
FDAMDD : 0.638
Skin Sensitization : 0.805
Carcinogencity : 0.815
Eye Corrosion : 0.553
Eye Irritation : 0.923
Respiratory Toxicity : 0.973
Bioconcentration Factor : 1.456
IGC50 : 3.96
LC50FM : 4.036
LC50DM : 4.35
NR-AR : 0.048
NR-AR-LBD: 0.009
NR-AhR : 0.006
NR-Aromatase : 0.24
NR-ER : 0.07
NR-ER-LBD : 0.026
NR-PPAR-gamma : 0.173
SR-ARE : 0.171
SR-ATAD5 : 0.007
SR-HSE : 0.214
SR-MMP : 0.052
SR-p53 : 0.029
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.704
t1/2 : 0.611
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