Canonical Smiles : CC1=C2CC(CCC2(CCC1=O)C)C(=C)C
Inchi Key : KUFXJZXMWHNCEH-UHFFFAOYSA-N
IUPAC : 1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Pubchem ID : 273568
Smiles : CC1=C2CC(CCC2(CCC1=O)C)C(=C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 251.764
Density : 0.867
nHA : 1
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 3
TPSA : 17.07
logS : -3.887
logP: 3.325
logD7.4 : 2.807
ABSORPTION
Caco-2 Permeability : -4.574
MDCK Permeability : 0.0000178209
Pgp-inhibitor : 0.2
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.795
F30% : 0.006
DISTRIBUTION
PPB : 0.82726
VD : 2.355
BBB Penetration : 0.958
Fu : 0.111737
METABOLISM
CYP 1A2 inhibitor : 0.062
CYP 1A2 substrate : 0.865
CYP 2C19 inhibitor : 0.079
CYP 2C19 substrate : 0.918
CYP 2C9 inhibitor : 0.074
CYP 2C9 substrate : 0.233
CYP 2D6 inhibitor : 0.047
CYP 2D6 substrate : 0.836
CYP 3A4 inhibitor : 0.474
CYP 3A4 substrate : 0.562
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MEDICINAL CHEMISTRY
QED : 0.61
SAscore : 4.443
Fsp : 0.667
MCE-18 : 35.84
NPscore : 2.474
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 : 0.001
H-HT : 0.12
DILI : 0.151
AMES Toxicity : 0.045
Rat Oral Acute Toxicity : 0.41
FDAMDD : 0.108
Skin Sensitization : 0.027
Carcinogencity : 0.905
Eye Corrosion : 0.011
Eye Irritation : 0.077
Respiratory Toxicity : 0.969
Bioconcentration Factor : 0.863
IGC50 : 2.49
LC50FM : 3.6
LC50DM : 4.72
NR-AR : 0.02
NR-AR-LBD: 0.008
NR-AhR : 0.012
NR-Aromatase : 0.439
NR-ER : 0.069
NR-ER-LBD : 0.141
NR-PPAR-gamma : 0.202
SR-ARE : 0.049
SR-ATAD5 : 0.012
SR-HSE : 0.057
SR-MMP : 0.27
SR-p53 : 0.045
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 : 6.425
t1/2 : 0.366
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