Canonical Smiles : CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2
Inchi Key : BPSWISYORIWKCT-FCGWLDPVSA-N
IUPAC : (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide
Pubchem ID : 11012859
Smiles : CC(C)CNC(=O)C=CC=CCCC=Cc1ccc2c(c1)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 327.18
Volume : 356.275
Density : 0.918
nHA : 4
nHD : 1
nRot : 9
nRing : 2
Max Ring : 9
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0.643
Stereo Centers : 0
TPSA : 47.56
logS : -4.689
logP: 4.611
logD7.4 : 4.325
ABSORPTION
Caco-2 Permeability : -4.883
MDCK Permeability : 0.0000196583
Pgp-inhibitor : 0.998
Pgp-substrate : 0.026
HIA : 0.002
F20% : 0.016
F30% : 0.61
DISTRIBUTION
PPB : 0.9824
VD : 1.685
BBB Penetration : 0.236
Fu : 0.0162109
METABOLISM
CYP 1A2 inhibitor : 0.962
CYP 1A2 substrate : 0.362
CYP 2C19 inhibitor : 0.944
CYP 2C19 substrate : 0.67
CYP 2C9 inhibitor : 0.743
CYP 2C9 substrate : 0.929
CYP 2D6 inhibitor : 0.87
CYP 2D6 substrate : 0.91
CYP 3A4 inhibitor : 0.93
CYP 3A4 substrate : 0.216
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MEDICINAL CHEMISTRY
QED : 0.444
SAscore : 2.69
Fsp : 0.35
MCE-18 : 22.815
NPscore : 0.844
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 : 0.708
H-HT : 0.77
DILI : 0.022
AMES Toxicity : 0.25
Rat Oral Acute Toxicity : 0.076
FDAMDD : 0.633
Skin Sensitization : 0.977
Carcinogencity : 0.658
Eye Corrosion : 0.01
Eye Irritation : 0.171
Respiratory Toxicity : 0.968
Bioconcentration Factor : 1.338
IGC50 : 3.861
LC50FM : 5.22
LC50DM : 5.58
NR-AR : 0.02
NR-AR-LBD: 0.025
NR-AhR : 0.882
NR-Aromatase : 0.055
NR-ER : 0.614
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.003
SR-ARE : 0.891
SR-ATAD5 : 0.273
SR-HSE : 0.936
SR-MMP : 0.325
SR-p53 : 0.975
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 : 13.023
t1/2 : 0.487
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