Canonical Smiles : CC1=CC2C(=C(CCCC2(C)C)C)CC1
Inchi Key : LCOSCMLXPAQCLQ-AWEZNQCLSA-N
IUPAC : (4aR)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene
Pubchem ID : 11586487
Smiles : CC1=CC2C(=C(CCCC2(C)C)C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 245.61
Density : 0.831
nHA : 0
nHD : 0
nRot : 0
nRing : 2
Max Ring : 11
nHet: 0
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 1
TPSA : 0
logS : -6.341
logP: 6.014
logD7.4 : 4.52
ABSORPTION
Caco-2 Permeability : -4.598
MDCK Permeability : 0.0000140597
Pgp-inhibitor : 0.946
Pgp-substrate : 0
HIA : 0.004
F20% : 0.976
F30% : 0.374
DISTRIBUTION
PPB : 0.970468
VD : 6.587
BBB Penetration : 0.096
Fu : 0.022566
METABOLISM
CYP 1A2 inhibitor : 0.327
CYP 1A2 substrate : 0.571
CYP 2C19 inhibitor : 0.498
CYP 2C19 substrate : 0.87
CYP 2C9 inhibitor : 0.43
CYP 2C9 substrate : 0.956
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.48
CYP 3A4 inhibitor : 0.221
CYP 3A4 substrate : 0.243
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MEDICINAL CHEMISTRY
QED : 0.494
SAscore : 3.658
Fsp : 0.733
MCE-18 : 33
NPscore : 2.627
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 : 0.005
H-HT : 0.107
DILI : 0.125
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.057
FDAMDD : 0.163
Skin Sensitization : 0.042
Carcinogencity : 0.056
Eye Corrosion : 0.015
Eye Irritation : 0.375
Respiratory Toxicity : 0.872
Bioconcentration Factor : 3.134
IGC50 : 4.437
LC50FM : 6.169
LC50DM : 6.196
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0.009
NR-Aromatase : 0.024
NR-ER : 0.078
NR-ER-LBD : 0.051
NR-PPAR-gamma : 0.013
SR-ARE : 0.047
SR-ATAD5 : 0.002
SR-HSE : 0.533
SR-MMP : 0.61
SR-p53 : 0.002
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 : 4.229
t1/2 : 0.052
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