Canonical Smiles : CC1=CCCC(=CCC(=C(C)C)CC1)C
Inchi Key : GXEGJTGWYVZSNR-SJRHNVSNSA-N
IUPAC : (1E,5E)-1,5-dimethyl-8-propan-2-ylidenecyclodeca-1,5-diene
Pubchem ID : 5281519
Smiles : CC1=CCC(=C(C)C)CCC(C)=CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 251.53
Density : 0.812
nHA : 0
nHD : 0
nRot : 0
nRing : 1
Max Ring : 10
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 0
TPSA : 0
logS : -5.232
logP: 6.507
logD7.4 : 4.521
ABSORPTION
Caco-2 Permeability : -4.528
MDCK Permeability : 0.0000129734
Pgp-inhibitor : 0.972
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.99
F30% : 0.977
DISTRIBUTION
PPB : 0.922378
VD : 7.586
BBB Penetration : 0.116
Fu : 0.0465126
METABOLISM
CYP 1A2 inhibitor : 0.912
CYP 1A2 substrate : 0.164
CYP 2C19 inhibitor : 0.48
CYP 2C19 substrate : 0.298
CYP 2C9 inhibitor : 0.725
CYP 2C9 substrate : 0.911
CYP 2D6 inhibitor : 0.043
CYP 2D6 substrate : 0.131
CYP 3A4 inhibitor : 0.176
CYP 3A4 substrate : 0.179
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MEDICINAL CHEMISTRY
QED : 0.477
SAscore : 3.616
Fsp : 0.6
MCE-18 : 9.917
NPscore : 2.366
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 : 0.029
H-HT : 0.46
DILI : 0.146
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.039
Skin Sensitization : 0.918
Carcinogencity : 0.853
Eye Corrosion : 0.121
Eye Irritation : 0.938
Respiratory Toxicity : 0.008
Bioconcentration Factor : 2.892
IGC50 : 2.963
LC50FM : 4.378
LC50DM : 5.782
NR-AR : 0.03
NR-AR-LBD: 0.003
NR-AhR : 0.03
NR-Aromatase : 0.01
NR-ER : 0.482
NR-ER-LBD : 0.425
NR-PPAR-gamma : 0.007
SR-ARE : 0.036
SR-ATAD5 : 0.004
SR-HSE : 0.25
SR-MMP : 0.128
SR-p53 : 0.008
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 : 14.424
t1/2 : 0.143
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