Canonical Smiles : CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
Inchi Key : NIDGCIPAMWNKOA-UHFFFAOYSA-N
IUPAC : 7,11,15-trimethyl-3-methylidenehexadec-1-ene
Pubchem ID : 10446
Smiles : CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.3
Volume : 349.203
Density : 0.797
nHA : 0
nHD : 0
nRot : 13
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 2
Flexibility : 6.5
Stereo Centers : 2
TPSA : 0
logS : -7.116
logP: 8.007
logD7.4 : 6.06
ABSORPTION
Caco-2 Permeability : -4.628
MDCK Permeability : 0.00000544434
Pgp-inhibitor : 0.154
Pgp-substrate : 0
HIA : 0.002
F20% : 0.004
F30% : 0.359
DISTRIBUTION
PPB : 0.98552
VD : 3.743
BBB Penetration : 0.513
Fu : 0.016661
METABOLISM
CYP 1A2 inhibitor : 0.442
CYP 1A2 substrate : 0.2
CYP 2C19 inhibitor : 0.352
CYP 2C19 substrate : 0.557
CYP 2C9 inhibitor : 0.498
CYP 2C9 substrate : 0.934
CYP 2D6 inhibitor : 0.058
CYP 2D6 substrate : 0.072
CYP 3A4 inhibitor : 0.349
CYP 3A4 substrate : 0.186
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MEDICINAL CHEMISTRY
QED : 0.313
SAscore : 3.426
Fsp : 0.8
MCE-18 : 4
NPscore : 1.365
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 : 0.008
H-HT : 0.055
DILI : 0.856
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.08
Skin Sensitization : 0.965
Carcinogencity : 0.082
Eye Corrosion : 0.977
Eye Irritation : 0.938
Respiratory Toxicity : 0.904
Bioconcentration Factor : 2.658
IGC50 : 5.338
LC50FM : 6.167
LC50DM : 5.745
NR-AR : 0.016
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.013
NR-ER : 0.057
NR-ER-LBD : 0.182
NR-PPAR-gamma : 0.074
SR-ARE : 0.603
SR-ATAD5 : 0.002
SR-HSE : 0.927
SR-MMP : 0.235
SR-p53 : 0.018
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.58
t1/2 : 0.043
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