Canonical Smiles : CC(C)CNC(=O)C=CC=CCC1=CC=C(C=C1)OC
Inchi Key : IHRWUVSXOBLEJV-DVBIZMGNSA-N
IUPAC : (2E,4E)-6-(4-methoxyphenyl)-N-(2-methylpropyl)hexa-2,4-dienamide
Pubchem ID : 5374352
Smiles : CC(C)CNC(=O)C=CC=CCC1=CC=C(C=C1)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 273.17
Volume : 306.79
Density : 0.89
nHA : 3
nHD : 1
nRot : 8
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 9
Flexibility : 0.889
Stereo Centers : 0
TPSA : 38.33
logS : -3.46
logP: 3.363
logD7.4 : 3.585
ABSORPTION
Caco-2 Permeability : -4.68
MDCK Permeability : 0.0000225215
Pgp-inhibitor : 0.964
Pgp-substrate : 0.004
HIA : 0.004
F20% : 0.003
F30% : 0.005
DISTRIBUTION
PPB : 0.968819
VD : 0.969
BBB Penetration : 0.602
Fu : 0.0316139
METABOLISM
CYP 1A2 inhibitor : 0.933
CYP 1A2 substrate : 0.726
CYP 2C19 inhibitor : 0.816
CYP 2C19 substrate : 0.811
CYP 2C9 inhibitor : 0.736
CYP 2C9 substrate : 0.921
CYP 2D6 inhibitor : 0.094
CYP 2D6 substrate : 0.901
CYP 3A4 inhibitor : 0.293
CYP 3A4 substrate : 0.277
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MEDICINAL CHEMISTRY
QED : 0.773
SAscore : 2.285
Fsp : 0.353
MCE-18 : 7
NPscore : 0.368
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.658
H-HT : 0.6
DILI : 0.037
AMES Toxicity : 0.861
Rat Oral Acute Toxicity : 0.407
FDAMDD : 0.746
Skin Sensitization : 0.964
Carcinogencity : 0.539
Eye Corrosion : 0.003
Eye Irritation : 0.156
Respiratory Toxicity : 0.954
Bioconcentration Factor : 0.88
IGC50 : 3.498
LC50FM : 4.496
LC50DM : 4.845
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.115
NR-Aromatase : 0.008
NR-ER : 0.116
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.004
SR-ARE : 0.678
SR-ATAD5 : 0.027
SR-HSE : 0.328
SR-MMP : 0.072
SR-p53 : 0.916
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.171
t1/2 : 0.756
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