Canonical Smiles : CC(C)CNC(=O)C=CC=CCCC#CC#C
Inchi Key : PSAKYIJFKFCZFO-PVHUKWJHSA-N
IUPAC : (2Z,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide
Pubchem ID : 15609885
Smiles : C#CC#CCC=CC=CCC(=O)NCC(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 229.15
Volume : 269.328
Density : 0.851
nHA : 2
nHD : 1
nRot : 7
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 5
Flexibility : 1.4
Stereo Centers : 0
TPSA : 29.1
logS : -2.688
logP: 2.69
logD7.4 : 2.506
ABSORPTION
Caco-2 Permeability : -3.813
MDCK Permeability : 0.0000658785
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.079
F20% : 0.002
F30% : 0.542
DISTRIBUTION
PPB : 0.96349
VD : 0.84
BBB Penetration : 0.516
Fu : 0.0165949
METABOLISM
CYP 1A2 inhibitor : 0.921
CYP 1A2 substrate : 0.229
CYP 2C19 inhibitor : 0.961
CYP 2C19 substrate : 0.548
CYP 2C9 inhibitor : 0.866
CYP 2C9 substrate : 0.912
CYP 2D6 inhibitor : 0.407
CYP 2D6 substrate : 0.807
CYP 3A4 inhibitor : 0.81
CYP 3A4 substrate : 0.228
|
|
MEDICINAL CHEMISTRY
QED : 0.549
SAscore : 3.468
Fsp : 0.4
MCE-18 : 0
NPscore : 1.548
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.082
H-HT : 0.818
DILI : 0.415
AMES Toxicity : 0.271
Rat Oral Acute Toxicity : 0.937
FDAMDD : 0.878
Skin Sensitization : 0.969
Carcinogencity : 0.898
Eye Corrosion : 0.133
Eye Irritation : 0.76
Respiratory Toxicity : 0.958
Bioconcentration Factor : 0.823
IGC50 : 4.203
LC50FM : 5.748
LC50DM : 5.573
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.077
NR-Aromatase : 0.114
NR-ER : 0.066
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.012
SR-ARE : 0.914
SR-ATAD5 : 0.014
SR-HSE : 0.817
SR-MMP : 0.012
SR-p53 : 0.956
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 3
FAF-Drugs4 Rule : 4
EXCRETION
CL : 10.26
t1/2 : 0.729
|