Canonical Smiles : Cc(C)Nc(=O)C=Cc=Cccccc=Cc1=Cc2=C(C=C1)Oco2
Inchi Key : Oginasrvrklxsp-Adddgjnwsa-N
IUPAC : (2E,4E,10E)-11-(1,3-Benzodioxol-5-Yl)-N-Propan-2-Ylundeca-2,4,10-Trienamide
Pubchem ID : 101422868
Smiles : CC(C)NC(=O)C=CC=CCCCCC=Cc1ccc2c(c1)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 341.2
Volume : 373.571
Density : 0.913
nHA : 4
nHD : 1
nRot : 10
nRing : 2
Max Ring : 9
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0.714
Stereo Centers : 0
TPSA : 47.56
logS : -5.113
logP: 4.734
logD7.4 : 4.217
ABSORPTION
Caco-2 Permeability : -4.881
MDCK Permeability : 0.0000190637
Pgp-inhibitor : 0.998
Pgp-substrate : 0.032
HIA : 0.002
F20% : 0.039
F30% : 0.696
DISTRIBUTION
PPB : 0.993219
VD : 3.118
BBB Penetration : 0.238
Fu : 0.014127
METABOLISM
CYP 1A2 inhibitor : 0.967
CYP 1A2 substrate : 0.537
CYP 2C19 inhibitor : 0.919
CYP 2C19 substrate : 0.741
CYP 2C9 inhibitor : 0.717
CYP 2C9 substrate : 0.955
CYP 2D6 inhibitor : 0.811
CYP 2D6 substrate : 0.914
CYP 3A4 inhibitor : 0.913
CYP 3A4 substrate : 0.244
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MEDICINAL CHEMISTRY
QED : 0.405
SAscore : 2.67
Fsp : 0.381
MCE-18 : 22.759
NPscore : 0.752
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.705
H-HT : 0.755
DILI : 0.019
AMES Toxicity : 0.123
Rat Oral Acute Toxicity : 0.08
FDAMDD : 0.504
Skin Sensitization : 0.978
Carcinogencity : 0.732
Eye Corrosion : 0.005
Eye Irritation : 0.082
Respiratory Toxicity : 0.967
Bioconcentration Factor : 1.774
IGC50 : 4.069
LC50FM : 5.269
LC50DM : 5.685
NR-AR : 0.01
NR-AR-LBD: 0.021
NR-AhR : 0.912
NR-Aromatase : 0.299
NR-ER : 0.528
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.004
SR-ARE : 0.895
SR-ATAD5 : 0.071
SR-HSE : 0.942
SR-MMP : 0.296
SR-p53 : 0.974
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 4
EXCRETION
CL : 9.87
t1/2 : 0.326
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