Canonical Smiles : CC=CC=CCCC=CC(=O)NCC(C)C
Inchi Key : BXOCHUWSGYYSFW-HVWOQQCMSA-N
IUPAC : (2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide
Pubchem ID : 5353001
Smiles : CC=CC=CCC=CCC(=O)NCC(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 221.18
Volume : 259.941
Density : 0.851
nHA : 2
nHD : 1
nRot : 8
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 4
Flexibility : 2
Stereo Centers : 0
TPSA : 29.1
logS : -2.726
logP: 3.218
logD7.4 : 3.375
ABSORPTION
Caco-2 Permeability : -4.39
MDCK Permeability : 0.0000337488
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.004
F20% : 0.002
F30% : 0.102
DISTRIBUTION
PPB : 0.916088
VD : 1.153
BBB Penetration : 0.653
Fu : 0.0796667
METABOLISM
CYP 1A2 inhibitor : 0.498
CYP 1A2 substrate : 0.136
CYP 2C19 inhibitor : 0.409
CYP 2C19 substrate : 0.68
CYP 2C9 inhibitor : 0.213
CYP 2C9 substrate : 0.709
CYP 2D6 inhibitor : 0.036
CYP 2D6 substrate : 0.824
CYP 3A4 inhibitor : 0.178
CYP 3A4 substrate : 0.216
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MEDICINAL CHEMISTRY
QED : 0.519
SAscore : 2.927
Fsp : 0.5
MCE-18 : 0
NPscore : 1.09
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.192
DILI : 0.013
AMES Toxicity : 0.34
Rat Oral Acute Toxicity : 0.075
FDAMDD : 0.878
Skin Sensitization : 0.972
Carcinogencity : 0.768
Eye Corrosion : 0.055
Eye Irritation : 0.78
Respiratory Toxicity : 0.886
Bioconcentration Factor : 0.46
IGC50 : 2.666
LC50FM : 3.681
LC50DM : 4.329
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.015
NR-Aromatase : 0.009
NR-ER : 0.068
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.017
SR-ARE : 0.689
SR-ATAD5 : 0.007
SR-HSE : 0.84
SR-MMP : 0.014
SR-p53 : 0.799
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.109
t1/2 : 0.847
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