Canonical Smiles : Cccccccccccccccccccccccccccc=C
Inchi Key : Ubmjsqafnuwjeg-Uhfffaoysa-N
IUPAC : Nonacos-1-Ene
Pubchem ID : 156989
Smiles : C=CCCCCCCCCCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 406.45
Volume : 507.504
Density : 0.801
nHA : 0
nHD : 0
nRot : 26
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 1
Flexibility : 26
Stereo Centers : 0
TPSA : 0
logS : -7.931
logP: 13.202
logD7.4 : 5.074
ABSORPTION
Caco-2 Permeability : -5.27
MDCK Permeability : 0.00000351285
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.05
F30% : 0.99
DISTRIBUTION
PPB : 1.0165
VD : 5.106
BBB Penetration : 0.005
Fu : 0.00551972
METABOLISM
CYP 1A2 inhibitor : 0.038
CYP 1A2 substrate : 0.128
CYP 2C19 inhibitor : 0.114
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.975
CYP 2D6 inhibitor : 0.062
CYP 2D6 substrate : 0.05
CYP 3A4 inhibitor : 0.187
CYP 3A4 substrate : 0.015
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MEDICINAL CHEMISTRY
QED : 0.099
SAscore : 1.715
Fsp : 0.931
MCE-18 : 0
NPscore : 0.35
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 : 0.346
H-HT : 0.004
DILI : 0.166
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.065
Skin Sensitization : 0.985
Carcinogencity : 0.021
Eye Corrosion : 0.997
Eye Irritation : 0.932
Respiratory Toxicity : 0.133
Bioconcentration Factor : 1.237
IGC50 : 6.746
LC50FM : 5.214
LC50DM : 6.381
NR-AR : 0.011
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.037
NR-ER : 0.354
NR-ER-LBD : 0.198
NR-PPAR-gamma : 0.073
SR-ARE : 0.295
SR-ATAD5 : 0.005
SR-HSE : 0.525
SR-MMP : 0.013
SR-p53 : 0.004
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 : 4.191
t1/2 : 0.007
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