Canonical Smiles : Cccccccc=Ccc#Cc#Cc(C=C)Oc(=O)Cccccccc=Ccc=Cccccc
Inchi Key : Qalubivhaouqrd-Xejkxiqksa-N
IUPAC : [(9E)-Heptadeca-1,9-Dien-4,6-Diyn-3-Yl] (9E,12Z)-Octadeca-9,12-Dienoate
Pubchem ID : 131753057
Smiles : C=CC(C#CC#CCC=CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 506.41
Volume : 607.768
Density : 0.833
nHA : 2
nHD : 0
nRot : 24
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 7
Flexibility : 3.429
Stereo Centers : 1
TPSA : 26.3
logS : -7.657
logP: 11.101
logD7.4 : 5.459
ABSORPTION
Caco-2 Permeability : -4.489
MDCK Permeability : 0.0000154425
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.008
F20% : 0.023
F30% : 0.914
DISTRIBUTION
PPB : 1.08157
VD : 3.436
BBB Penetration : 0.005
Fu : 0.0039535
METABOLISM
CYP 1A2 inhibitor : 0.132
CYP 1A2 substrate : 0.146
CYP 2C19 inhibitor : 0.705
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.383
CYP 2C9 substrate : 0.998
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.13
CYP 3A4 inhibitor : 0.468
CYP 3A4 substrate : 0.038
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MEDICINAL CHEMISTRY
QED : 0.06
SAscore : 3.888
Fsp : 0.629
MCE-18 : 2
NPscore : 1.534
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0
H-HT : 0.031
DILI : 0.89
AMES Toxicity : 0.771
Rat Oral Acute Toxicity : 0.135
FDAMDD : 0.219
Skin Sensitization : 0.968
Carcinogencity : 0.493
Eye Corrosion : 0.915
Eye Irritation : 0.907
Respiratory Toxicity : 0.739
Bioconcentration Factor : 1.644
IGC50 : 6.083
LC50FM : 8.012
LC50DM : 6.69
NR-AR : 0.012
NR-AR-LBD: 0.015
NR-AhR : 0.028
NR-Aromatase : 0.891
NR-ER : 0.267
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.388
SR-ARE : 0.889
SR-ATAD5 : 0.005
SR-HSE : 0.912
SR-MMP : 0.901
SR-p53 : 0.481
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 4
EXCRETION
CL : 4.494
t1/2 : 0.011
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