Canonical Smiles : CC1=CC2C(CCC(=C2CC1)C)C(C)C
Inchi Key : FUCYIEXQVQJBKY-ZFWWWQNUSA-N
IUPAC : (1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene
Pubchem ID : 441005
Smiles : CC1=CC2C(=C(C)CCC2C(C)C)CC1
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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 : -5.42
logP: 5.51
logD7.4 : 4.529
ABSORPTION
Caco-2 Permeability : -4.469
MDCK Permeability : 0.0000145915
Pgp-inhibitor : 0.707
Pgp-substrate : 0
HIA : 0.004
F20% : 0.927
F30% : 0.456
DISTRIBUTION
PPB : 0.973034
VD : 6.869
BBB Penetration : 0.327
Fu : 0.0233665
METABOLISM
CYP 1A2 inhibitor : 0.321
CYP 1A2 substrate : 0.591
CYP 2C19 inhibitor : 0.374
CYP 2C19 substrate : 0.916
CYP 2C9 inhibitor : 0.554
CYP 2C9 substrate : 0.785
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.19
CYP 3A4 inhibitor : 0.355
CYP 3A4 substrate : 0.497
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MEDICINAL CHEMISTRY
QED : 0.542
SAscore : 3.842
Fsp : 0.733
MCE-18 : 29.538
NPscore : 2.471
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 : 0.011
H-HT : 0.172
DILI : 0.741
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.062
FDAMDD : 0.034
Skin Sensitization : 0.037
Carcinogencity : 0.229
Eye Corrosion : 0.006
Eye Irritation : 0.203
Respiratory Toxicity : 0.021
Bioconcentration Factor : 3.174
IGC50 : 3.562
LC50FM : 5.018
LC50DM : 5.582
NR-AR : 0.005
NR-AR-LBD: 0.003
NR-AhR : 0.01
NR-Aromatase : 0.003
NR-ER : 0.14
NR-ER-LBD : 0.473
NR-PPAR-gamma : 0.003
SR-ARE : 0.022
SR-ATAD5 : 0.003
SR-HSE : 0.555
SR-MMP : 0.262
SR-p53 : 0.006
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 : 7.421
t1/2 : 0.051
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