Canonical Smiles : CC1=CC(=O)C2C3C1C2(CCC3C(C)C)C
Inchi Key : CTFSUCDHRVDRKG-UHFFFAOYSA-N
IUPAC : 1,5-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-4-en-3-one
Pubchem ID : 12313013
Smiles : CC1=C2C3C(C(C)C)CCC2(C)C3C(=O)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 245.844
Density : 0.887
nHA : 1
nHD : 0
nRot : 1
nRing : 3
Max Ring : 0
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 4
TPSA : 17.07
logS : -3.735
logP: 3.6
logD7.4 : 3.316
ABSORPTION
Caco-2 Permeability : -4.539
MDCK Permeability : 0.0000229047
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.202
F30% : 0.019
DISTRIBUTION
PPB : 0.911438
VD : 1.788
BBB Penetration : 0.96
Fu : 0.0488614
METABOLISM
CYP 1A2 inhibitor : 0.101
CYP 1A2 substrate : 0.475
CYP 2C19 inhibitor : 0.158
CYP 2C19 substrate : 0.934
CYP 2C9 inhibitor : 0.266
CYP 2C9 substrate : 0.192
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.285
CYP 3A4 inhibitor : 0.301
CYP 3A4 substrate : 0.574
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MEDICINAL CHEMISTRY
QED : 0.615
SAscore : 5.423
Fsp : 0.8
MCE-18 : 47.852
NPscore : 1.874
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.215
DILI : 0.421
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.499
FDAMDD : 0.053
Skin Sensitization : 0.131
Carcinogencity : 0.347
Eye Corrosion : 0.433
Eye Irritation : 0.49
Respiratory Toxicity : 0.934
Bioconcentration Factor : 1.257
IGC50 : 2.759
LC50FM : 3.977
LC50DM : 4.431
NR-AR : 0.001
NR-AR-LBD: 0.003
NR-AhR : 0.178
NR-Aromatase : 0.021
NR-ER : 0.04
NR-ER-LBD : 0.318
NR-PPAR-gamma : 0.022
SR-ARE : 0.019
SR-ATAD5 : 0.027
SR-HSE : 0.767
SR-MMP : 0.73
SR-p53 : 0.105
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 18.12
t1/2 : 0.071
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