Canonical Smiles : Cc(=O)C=Cc=Cc(Ccc=Cc=Cc(=O)Ncc(C)(C)O)O
Inchi Key : Tyzqaunzfbmabp-Sohrnahqsa-N
IUPAC : (2E,4E,9E,11E)-8-Hydroxy-N-(2-Hydroxy-2-Methylpropyl)-13-Oxotetradeca-2,4,9,11-Tetraenamide
Pubchem ID : 132575015
Smiles : CC(=O)C=CCCC(=O)C=CC=CCCC(=O)NCC(C)(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 321.19
Volume : 350.223
Density : 0.917
nHA : 5
nHD : 2
nRot : 12
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 6
Flexibility : 2
Stereo Centers : 0
TPSA : 83.47
logS : -1.484
logP: 0.486
logD7.4 : 0.552
ABSORPTION
Caco-2 Permeability : -4.602
MDCK Permeability : 0.0000274529
Pgp-inhibitor : 0.966
Pgp-substrate : 0.002
HIA : 0.025
F20% : 0.002
F30% : 0.003
DISTRIBUTION
PPB : 0.81655
VD : 0.481
BBB Penetration : 0.97
Fu : 0.152412
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.074
CYP 2C19 inhibitor : 0.05
CYP 2C19 substrate : 0.085
CYP 2C9 inhibitor : 0.098
CYP 2C9 substrate : 0.258
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.133
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.294
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MEDICINAL CHEMISTRY
QED : 0.452
SAscore : 3.072
Fsp : 0.5
MCE-18 : 0
NPscore : 1.326
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.578
DILI : 0.04
AMES Toxicity : 0.188
Rat Oral Acute Toxicity : 0.169
FDAMDD : 0.924
Skin Sensitization : 0.978
Carcinogencity : 0.909
Eye Corrosion : 0.005
Eye Irritation : 0.046
Respiratory Toxicity : 0.805
Bioconcentration Factor : 0.152
IGC50 : 4.207
LC50FM : 3.315
LC50DM : 3.774
NR-AR : 0.037
NR-AR-LBD: 0.008
NR-AhR : 0.008
NR-Aromatase : 0.047
NR-ER : 0.12
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.005
SR-ARE : 0.729
SR-ATAD5 : 0.011
SR-HSE : 0.605
SR-MMP : 0.008
SR-p53 : 0.855
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 4.017
t1/2 : 0.798
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