Canonical Smiles : CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C
Inchi Key : HUZJLWLCLJEXEL-NFAWXSAZSA-N
IUPAC : (1S,6R,7R)-1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
Pubchem ID : 153845
Smiles : CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.16
Volume : 260.554
Density : 0.899
nHA : 2
nHD : 0
nRot : 3
nRing : 2
Max Ring : 7
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.273
Stereo Centers : 3
TPSA : 34.14
logS : -3.49
logP: 2.182
logD7.4 : 2.848
ABSORPTION
Caco-2 Permeability : -4.674
MDCK Permeability : 0.0000199166
Pgp-inhibitor : 0.852
Pgp-substrate : 0.007
HIA : 0.018
F20% : 0.06
F30% : 0.381
DISTRIBUTION
PPB : 0.812598
VD : 0.564
BBB Penetration : 0.691
Fu : 0.280282
METABOLISM
CYP 1A2 inhibitor : 0.15
CYP 1A2 substrate : 0.843
CYP 2C19 inhibitor : 0.51
CYP 2C19 substrate : 0.911
CYP 2C9 inhibitor : 0.194
CYP 2C9 substrate : 0.373
CYP 2D6 inhibitor : 0.044
CYP 2D6 substrate : 0.77
CYP 3A4 inhibitor : 0.081
CYP 3A4 substrate : 0.516
|
|
MEDICINAL CHEMISTRY
QED : 0.702
SAscore : 4.274
Fsp : 0.733
MCE-18 : 35.769
NPscore : 2.722
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 : 0.01
H-HT : 0.143
DILI : 0.47
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.304
FDAMDD : 0.368
Skin Sensitization : 0.556
Carcinogencity : 0.625
Eye Corrosion : 0.01
Eye Irritation : 0.035
Respiratory Toxicity : 0.932
Bioconcentration Factor : 0.522
IGC50 : 2.559
LC50FM : 3.698
LC50DM : 3.583
NR-AR : 0.014
NR-AR-LBD: 0.006
NR-AhR : 0.005
NR-Aromatase : 0.008
NR-ER : 0.362
NR-ER-LBD : 0.224
NR-PPAR-gamma : 0.004
SR-ARE : 0.06
SR-ATAD5 : 0.006
SR-HSE : 0.229
SR-MMP : 0.033
SR-p53 : 0.039
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.31
t1/2 : 0.796
|