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Details of : 1-Hexadecene
Canonical Smiles : CCCCCCCCCCCCCCC=C
Inchi Key : GQEZCXVZFLOKMC-UHFFFAOYSA-N
IUPAC : hexadec-1-ene
Pubchem ID : 12395
Smiles : C=CCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 224.25
Volume : 282.656
Density : 0.793
nHA : 0
nHD : 0
nRot : 13
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 1
Flexibility : 13
Stereo Centers : 0
TPSA : 0
logS : -6.965
logP: 8.054
logD7.4 : 4.468
ABSORPTION
Caco-2 Permeability : -4.736
MDCK Permeability : 0.0000118901
Pgp-inhibitor : 0.006
Pgp-substrate : 0
HIA : 0.003
F20% : 0.227
F30% : 0.83
DISTRIBUTION
PPB : 0.998818
VD : 2.649
BBB Penetration : 0.317
Fu : 0.0125527
METABOLISM
CYP 1A2 inhibitor : 0.44
CYP 1A2 substrate : 0.197
CYP 2C19 inhibitor : 0.456
CYP 2C19 substrate : 0.073
CYP 2C9 inhibitor : 0.148
CYP 2C9 substrate : 0.938
CYP 2D6 inhibitor : 0.306
CYP 2D6 substrate : 0.286
CYP 3A4 inhibitor : 0.485
CYP 3A4 substrate : 0.066
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MEDICINAL CHEMISTRY
QED : 0.256
SAscore : 1.847
Fsp : 0.875
MCE-18 : 0
NPscore : 0.635
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 : 0.124
H-HT : 0.009
DILI : 0.047
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.037
Skin Sensitization : 0.964
Carcinogencity : 0.064
Eye Corrosion : 0.995
Eye Irritation : 0.964
Respiratory Toxicity : 0.321
Bioconcentration Factor : 2.593
IGC50 : 5.469
LC50FM : 6.141
LC50DM : 5.501
NR-AR : 0.039
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.016
NR-ER : 0.352
NR-ER-LBD : 0.055
NR-PPAR-gamma : 0.14
SR-ARE : 0.088
SR-ATAD5 : 0.012
SR-HSE : 0.505
SR-MMP : 0.072
SR-p53 : 0.016
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 : 1
EXCRETION
CL : 4.409
t1/2 : 0.081
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