Canonical Smiles : CC1CCC(=C2C1CCC(=C2)C)C(C)C
Inchi Key : FIAKMTRUEKZMNO-NBFOIZRFSA-N
IUPAC : (1S)-1,6-dimethyl-4-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalene
Pubchem ID : 6428488
Smiles : CC1=CC2=C(C(C)C)CCC(C)C2CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 245.61
Density : 0.831
nHA : 0
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 2
TPSA : 0
logS : -4.959
logP: 4.637
logD7.4 : 4.254
ABSORPTION
Caco-2 Permeability : -4.538
MDCK Permeability : 0.0000152961
Pgp-inhibitor : 0.982
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.556
F30% : 0.958
DISTRIBUTION
PPB : 0.983714
VD : 3.547
BBB Penetration : 0.271
Fu : 0.0186094
METABOLISM
CYP 1A2 inhibitor : 0.45
CYP 1A2 substrate : 0.887
CYP 2C19 inhibitor : 0.431
CYP 2C19 substrate : 0.958
CYP 2C9 inhibitor : 0.692
CYP 2C9 substrate : 0.402
CYP 2D6 inhibitor : 0.675
CYP 2D6 substrate : 0.472
CYP 3A4 inhibitor : 0.569
CYP 3A4 substrate : 0.829
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MEDICINAL CHEMISTRY
QED : 0.579
SAscore : 3.859
Fsp : 0.733
MCE-18 : 29.538
NPscore : 2.515
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.105
DILI : 0.479
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.026
FDAMDD : 0.202
Skin Sensitization : 0.808
Carcinogencity : 0.346
Eye Corrosion : 0.061
Eye Irritation : 0.418
Respiratory Toxicity : 0.287
Bioconcentration Factor : 2.922
IGC50 : 3.707
LC50FM : 4.56
LC50DM : 4.221
NR-AR : 0.278
NR-AR-LBD: 0.016
NR-AhR : 0.005
NR-Aromatase : 0.037
NR-ER : 0.162
NR-ER-LBD : 0.797
NR-PPAR-gamma : 0.008
SR-ARE : 0.049
SR-ATAD5 : 0.004
SR-HSE : 0.188
SR-MMP : 0.416
SR-p53 : 0.035
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.008
t1/2 : 0.287
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