Canonical Smiles : Cccccccccccccccc(=O)Nc=Cnc(=O)Ccccccccccccccc
Inchi Key : Ywbkzxirmrfejl-Qnejgdqosa-N
IUPAC : N-[(E)-2-(Hexadecanoylamino)Ethenyl]Hexadecanamide
Pubchem ID : 3034912
Smiles : CCCCCCCCCCCCCCCC(=O)N=CCNC(=O)CCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 534.51
Volume : 628.285
Density : 0.851
nHA : 4
nHD : 1
nRot : 32
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 3
Flexibility : 10.667
Stereo Centers : 0
TPSA : 58.53
logS : -4.483
logP: 11.422
logD7.4 : 5.104
ABSORPTION
Caco-2 Permeability : -5.349
MDCK Permeability : 0.00000686736
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.006
F20% : 0.959
F30% : 1
DISTRIBUTION
PPB : 0.981502
VD : 1.714
BBB Penetration : 0.019
Fu : 0.00739565
METABOLISM
CYP 1A2 inhibitor : 0.029
CYP 1A2 substrate : 0.162
CYP 2C19 inhibitor : 0.132
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.033
CYP 2C9 substrate : 0.955
CYP 2D6 inhibitor : 0.755
CYP 2D6 substrate : 0.048
CYP 3A4 inhibitor : 0.299
CYP 3A4 substrate : 0.021
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MEDICINAL CHEMISTRY
QED : 0.074
SAscore : 2.541
Fsp : 0.912
MCE-18 : 0
NPscore : -0.222
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.922
H-HT : 0.224
DILI : 0.306
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.012
Skin Sensitization : 0.978
Carcinogencity : 0.056
Eye Corrosion : 0.027
Eye Irritation : 0.193
Respiratory Toxicity : 0.772
Bioconcentration Factor : 0.44
IGC50 : 6.358
LC50FM : 3.526
LC50DM : 5.874
NR-AR : 0.084
NR-AR-LBD: 0.002
NR-AhR : 0.021
NR-Aromatase : 0.023
NR-ER : 0.336
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.645
SR-ARE : 0.447
SR-ATAD5 : 0.008
SR-HSE : 0.675
SR-MMP : 0.013
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.322
t1/2 : 0.081
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