Canonical Smiles : CC1CCC2C(CCCC2(C1C)C)(C)C
Inchi Key : CVRSZZJUWRLRDE-UHFFFAOYSA-N
IUPAC : 1,2,5,5,8a-pentamethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
Pubchem ID : 606283
Smiles : CC1CCC2C(C)(C)CCCC2(C)C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 208.22
Volume : 250.883
Density : 0.83
nHA : 0
nHD : 0
nRot : 0
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 4
TPSA : 0
logS : -6.214
logP: 5.602
logD7.4 : 5.02
ABSORPTION
Caco-2 Permeability : -4.618
MDCK Permeability : 0.00000932363
Pgp-inhibitor : 0.117
Pgp-substrate : 0
HIA : 0.006
F20% : 0.686
F30% : 0.917
DISTRIBUTION
PPB : 0.974976
VD : 2.402
BBB Penetration : 0.642
Fu : 0.0344733
METABOLISM
CYP 1A2 inhibitor : 0.229
CYP 1A2 substrate : 0.773
CYP 2C19 inhibitor : 0.276
CYP 2C19 substrate : 0.947
CYP 2C9 inhibitor : 0.322
CYP 2C9 substrate : 0.749
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.74
CYP 3A4 inhibitor : 0.173
CYP 3A4 substrate : 0.326
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MEDICINAL CHEMISTRY
QED : 0.532
SAscore : 3.718
Fsp : 1
MCE-18 : 40
NPscore : 2.694
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.063
DILI : 0.046
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.052
FDAMDD : 0.118
Skin Sensitization : 0.238
Carcinogencity : 0.022
Eye Corrosion : 0.88
Eye Irritation : 0.937
Respiratory Toxicity : 0.662
Bioconcentration Factor : 3.194
IGC50 : 4.723
LC50FM : 5.22
LC50DM : 5.91
NR-AR : 0.008
NR-AR-LBD: 0.002
NR-AhR : 0.001
NR-Aromatase : 0.011
NR-ER : 0.334
NR-ER-LBD : 0.549
NR-PPAR-gamma : 0.003
SR-ARE : 0.023
SR-ATAD5 : 0.001
SR-HSE : 0.1
SR-MMP : 0.165
SR-p53 : 0.001
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 : 12.21
t1/2 : 0.079
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