Canonical Smiles : CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C
Inchi Key : GIHNTRQPEMKFKO-SKTNYSRSSA-N
IUPAC : (2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
Pubchem ID : 5470187
Smiles : CC1=CCC(C)(C)C=CC(=O)C(C)=CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 257.684
Density : 0.847
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 11
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 17.07
logS : -4.827
logP: 4.815
logD7.4 : 4.282
ABSORPTION
Caco-2 Permeability : -4.466
MDCK Permeability : 0.000018206
Pgp-inhibitor : 0.94
Pgp-substrate : 0
HIA : 0.003
F20% : 0.06
F30% : 0.004
DISTRIBUTION
PPB : 0.944568
VD : 2.624
BBB Penetration : 0.072
Fu : 0.0694679
METABOLISM
CYP 1A2 inhibitor : 0.902
CYP 1A2 substrate : 0.558
CYP 2C19 inhibitor : 0.849
CYP 2C19 substrate : 0.839
CYP 2C9 inhibitor : 0.675
CYP 2C9 substrate : 0.87
CYP 2D6 inhibitor : 0.914
CYP 2D6 substrate : 0.354
CYP 3A4 inhibitor : 0.607
CYP 3A4 substrate : 0.234
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MEDICINAL CHEMISTRY
QED : 0.556
SAscore : 3.57
Fsp : 0.533
MCE-18 : 12.13
NPscore : 2.842
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.796
DILI : 0.032
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.856
Skin Sensitization : 0.974
Carcinogencity : 0.895
Eye Corrosion : 0.924
Eye Irritation : 0.983
Respiratory Toxicity : 0.962
Bioconcentration Factor : 2.37
IGC50 : 4.199
LC50FM : 5.335
LC50DM : 5.85
NR-AR : 0.034
NR-AR-LBD: 0.008
NR-AhR : 0.025
NR-Aromatase : 0.091
NR-ER : 0.075
NR-ER-LBD : 0.09
NR-PPAR-gamma : 0.006
SR-ARE : 0.442
SR-ATAD5 : 0.006
SR-HSE : 0.307
SR-MMP : 0.422
SR-p53 : 0.144
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.08
t1/2 : 0.341
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