Canonical Smiles : CC1=CCC(C=CCC(=CCC1)C)(C)C
Inchi Key : FAMPSKZZVDUYOS-HRGUGZIWSA-N
IUPAC : (1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Pubchem ID : 5281520
Smiles : CC1=CCCC(C)=CCC(C)(C)C=CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 251.53
Density : 0.812
nHA : 0
nHD : 0
nRot : 0
nRing : 1
Max Ring : 11
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 0
TPSA : 0
logS : -5.873
logP: 6.646
logD7.4 : 4.828
ABSORPTION
Caco-2 Permeability : -4.425
MDCK Permeability : 0.0000158174
Pgp-inhibitor : 0.107
Pgp-substrate : 0
HIA : 0.003
F20% : 0.835
F30% : 0.969
DISTRIBUTION
PPB : 0.930243
VD : 5.367
BBB Penetration : 0.111
Fu : 0.0605725
METABOLISM
CYP 1A2 inhibitor : 0.912
CYP 1A2 substrate : 0.173
CYP 2C19 inhibitor : 0.65
CYP 2C19 substrate : 0.416
CYP 2C9 inhibitor : 0.583
CYP 2C9 substrate : 0.921
CYP 2D6 inhibitor : 0.107
CYP 2D6 substrate : 0.549
CYP 3A4 inhibitor : 0.393
CYP 3A4 substrate : 0.189
|
|
MEDICINAL CHEMISTRY
QED : 0.485
SAscore : 3.693
Fsp : 0.6
MCE-18 : 11.333
NPscore : 3.18
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 : 0.182
DILI : 0.034
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.048
Skin Sensitization : 0.953
Carcinogencity : 0.938
Eye Corrosion : 0.913
Eye Irritation : 0.979
Respiratory Toxicity : 0.008
Bioconcentration Factor : 3.083
IGC50 : 3.323
LC50FM : 4.45
LC50DM : 5.997
NR-AR : 0.029
NR-AR-LBD: 0.004
NR-AhR : 0.016
NR-Aromatase : 0.034
NR-ER : 0.046
NR-ER-LBD : 0.077
NR-PPAR-gamma : 0.008
SR-ARE : 0.101
SR-ATAD5 : 0.003
SR-HSE : 0.204
SR-MMP : 0.81
SR-p53 : 0.01
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 : 8.432
t1/2 : 0.095
|