Canonical Smiles : C1Ccccc=Cccc1
Inchi Key : Uciygnatmhqyct-Uphrsurjsa-N
IUPAC : Cyclodecene
Pubchem ID : 5365612
Smiles : C1=CCCCCCCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 138.14
Volume : 170.323
Density : 0.811
nHA : 0
nHD : 0
nRot : 0
nRing : 1
Max Ring : 10
nHet: 0
fChar : 0
nRig : 10
Flexibility : 0
Stereo Centers : 0
TPSA : 0
logS : -4.781
logP: 5.057
logD7.4 : 3.677
ABSORPTION
Caco-2 Permeability : -4.517
MDCK Permeability : 0.0000175378
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.004
F20% : 0.059
F30% : 0.389
DISTRIBUTION
PPB : 0.964351
VD : 3.731
BBB Penetration : 0.77
Fu : 0.0393936
METABOLISM
CYP 1A2 inhibitor : 0.966
CYP 1A2 substrate : 0.225
CYP 2C19 inhibitor : 0.59
CYP 2C19 substrate : 0.083
CYP 2C9 inhibitor : 0.364
CYP 2C9 substrate : 0.931
CYP 2D6 inhibitor : 0.059
CYP 2D6 substrate : 0.446
CYP 3A4 inhibitor : 0.144
CYP 3A4 substrate : 0.076
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MEDICINAL CHEMISTRY
QED : 0.448
SAscore : 2.393
Fsp : 0.8
MCE-18 : 5.667
NPscore : 0.376
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 : 0.052
H-HT : 0.014
DILI : 0.043
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.037
Skin Sensitization : 0.957
Carcinogencity : 0.292
Eye Corrosion : 0.99
Eye Irritation : 0.985
Respiratory Toxicity : 0.318
Bioconcentration Factor : 2.737
IGC50 : 4.607
LC50FM : 4.884
LC50DM : 4.635
NR-AR : 0.146
NR-AR-LBD: 0.003
NR-AhR : 0.021
NR-Aromatase : 0.049
NR-ER : 0.194
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.2
SR-ARE : 0.051
SR-ATAD5 : 0.01
SR-HSE : 0.625
SR-MMP : 0.472
SR-p53 : 0.052
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.27
t1/2 : 0.253
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