Canonical Smiles : CC1CC(=O)C=C2C1(CC(=C(C)C)CC2)C
Inchi Key : NIIPDXITZPFFTE-UHFFFAOYSA-N
IUPAC : 4,4a-dimethyl-6-propan-2-ylidene-4,5,7,8-tetrahydro-3H-naphthalen-2-one
Pubchem ID : 85904
Smiles : CC1CC(=O)C=C2C1(CC(=C(C)C)CC2)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 251.764
Density : 0.867
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 2
TPSA : 17.07
logS : -3.715
logP: 3.615
logD7.4 : 3.369
ABSORPTION
Caco-2 Permeability : -4.614
MDCK Permeability : 0.000022694
Pgp-inhibitor : 0.907
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.945
F30% : 0.033
DISTRIBUTION
PPB : 0.884188
VD : 1.851
BBB Penetration : 0.946
Fu : 0.0658217
METABOLISM
CYP 1A2 inhibitor : 0.115
CYP 1A2 substrate : 0.198
CYP 2C19 inhibitor : 0.249
CYP 2C19 substrate : 0.835
CYP 2C9 inhibitor : 0.278
CYP 2C9 substrate : 0.763
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.341
CYP 3A4 inhibitor : 0.146
CYP 3A4 substrate : 0.307
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MEDICINAL CHEMISTRY
QED : 0.561
SAscore : 4.347
Fsp : 0.667
MCE-18 : 34.72
NPscore : 2.777
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 : 0.006
H-HT : 0.139
DILI : 0.387
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.024
Skin Sensitization : 0.544
Carcinogencity : 0.922
Eye Corrosion : 0.648
Eye Irritation : 0.921
Respiratory Toxicity : 0.953
Bioconcentration Factor : 0.601
IGC50 : 3.061
LC50FM : 3.661
LC50DM : 4.394
NR-AR : 0.017
NR-AR-LBD: 0.006
NR-AhR : 0.038
NR-Aromatase : 0.025
NR-ER : 0.292
NR-ER-LBD : 0.408
NR-PPAR-gamma : 0.436
SR-ARE : 0.049
SR-ATAD5 : 0.005
SR-HSE : 0.218
SR-MMP : 0.331
SR-p53 : 0.023
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 : 15.037
t1/2 : 0.6
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