Canonical Smiles : CCCCCCCCCCC=C
Inchi Key : CRSBERNSMYQZNG-UHFFFAOYSA-N
IUPAC : dodec-1-ene
Pubchem ID : 8183
Smiles : C=CCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.19
Volume : 213.472
Density : 0.788
nHA : 0
nHD : 0
nRot : 9
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 1
Flexibility : 9
Stereo Centers : 0
TPSA : 0
logS : -6.168
logP: 6.263
logD7.4 : 4.267
ABSORPTION
Caco-2 Permeability : -4.547
MDCK Permeability : 0.0000149084
Pgp-inhibitor : 0.02
Pgp-substrate : 0
HIA : 0.003
F20% : 0.28
F30% : 0.633
DISTRIBUTION
PPB : 0.979401
VD : 1.56
BBB Penetration : 0.952
Fu : 0.0257366
METABOLISM
CYP 1A2 inhibitor : 0.904
CYP 1A2 substrate : 0.311
CYP 2C19 inhibitor : 0.613
CYP 2C19 substrate : 0.239
CYP 2C9 inhibitor : 0.34
CYP 2C9 substrate : 0.918
CYP 2D6 inhibitor : 0.146
CYP 2D6 substrate : 0.531
CYP 3A4 inhibitor : 0.522
CYP 3A4 substrate : 0.105
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MEDICINAL CHEMISTRY
QED : 0.346
SAscore : 1.817
Fsp : 0.833
MCE-18 : 0
NPscore : 0.847
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.055
H-HT : 0.012
DILI : 0.038
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.036
FDAMDD : 0.031
Skin Sensitization : 0.952
Carcinogencity : 0.095
Eye Corrosion : 0.994
Eye Irritation : 0.982
Respiratory Toxicity : 0.367
Bioconcentration Factor : 2.894
IGC50 : 5.031
LC50FM : 5.676
LC50DM : 5.001
NR-AR : 0.032
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.015
NR-ER : 0.29
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.049
SR-ARE : 0.044
SR-ATAD5 : 0.009
SR-HSE : 0.512
SR-MMP : 0.045
SR-p53 : 0.011
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 : 4.926
t1/2 : 0.18
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