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Details of : (E) 3 - Eicosene
Canonical Smiles : Ccccccccccccccc=Ccccc
Inchi Key : Qrjsgjwtkhsnmk-Pknbqfbnsa-N
IUPAC : (E)-Icos-5-Ene
Pubchem ID : 5364600
Smiles : CCCCC=CCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 280.31
Volume : 351.84
Density : 0.797
nHA : 0
nHD : 0
nRot : 16
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 1
Flexibility : 16
Stereo Centers : 0
TPSA : 0
logS : -7.261
logP: 9.51
logD7.4 : 4.995
ABSORPTION
Caco-2 Permeability : -4.792
MDCK Permeability : 0.00000725352
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.122
F30% : 0.96
DISTRIBUTION
PPB : 0.986754
VD : 4.691
BBB Penetration : 0.064
Fu : 0.0160498
METABOLISM
CYP 1A2 inhibitor : 0.201
CYP 1A2 substrate : 0.17
CYP 2C19 inhibitor : 0.314
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.101
CYP 2C9 substrate : 0.96
CYP 2D6 inhibitor : 0.265
CYP 2D6 substrate : 0.072
CYP 3A4 inhibitor : 0.232
CYP 3A4 substrate : 0.031
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MEDICINAL CHEMISTRY
QED : 0.2
SAscore : 1.805
Fsp : 0.9
MCE-18 : 0
NPscore : 0.761
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.178
H-HT : 0.004
DILI : 0.053
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.031
Skin Sensitization : 0.968
Carcinogencity : 0.042
Eye Corrosion : 0.995
Eye Irritation : 0.934
Respiratory Toxicity : 0.084
Bioconcentration Factor : 2.043
IGC50 : 5.748
LC50FM : 5.89
LC50DM : 5.866
NR-AR : 0.062
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.162
NR-ER : 0.334
NR-ER-LBD : 0.041
NR-PPAR-gamma : 0.109
SR-ARE : 0.127
SR-ATAD5 : 0.004
SR-HSE : 0.461
SR-MMP : 0.263
SR-p53 : 0.026
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 : 4.679
t1/2 : 0.046
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