Canonical Smiles : CCCCCC=CC=CC(=O)N1CCCC1
Inchi Key : BFZBGTMIBOQWBA-HRCSPUOPSA-N
IUPAC : (2E,4E)-1-pyrrolidin-1-yldeca-2,4-dien-1-one
Pubchem ID : 6440616
Smiles : CCCCC=CC=CCC(=O)N1CCCC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 221.18
Volume : 254.021
Density : 0.871
nHA : 2
nHD : 0
nRot : 7
nRing : 1
Max Ring : 5
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.875
Stereo Centers : 0
TPSA : 20.31
logS : -2.65
logP: 3.13
logD7.4 : 2.803
ABSORPTION
Caco-2 Permeability : -4.586
MDCK Permeability : 0.0000206721
Pgp-inhibitor : 0.243
Pgp-substrate : 0.003
HIA : 0.007
F20% : 0.068
F30% : 0.124
DISTRIBUTION
PPB : 0.893485
VD : 0.832
BBB Penetration : 0.985
Fu : 0.127092
METABOLISM
CYP 1A2 inhibitor : 0.266
CYP 1A2 substrate : 0.767
CYP 2C19 inhibitor : 0.333
CYP 2C19 substrate : 0.785
CYP 2C9 inhibitor : 0.249
CYP 2C9 substrate : 0.485
CYP 2D6 inhibitor : 0.06
CYP 2D6 substrate : 0.488
CYP 3A4 inhibitor : 0.452
CYP 3A4 substrate : 0.282
|
|
MEDICINAL CHEMISTRY
QED : 0.498
SAscore : 2.519
Fsp : 0.643
MCE-18 : 6.739
NPscore : 0.656
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.09
H-HT : 0.576
DILI : 0.018
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.562
FDAMDD : 0.74
Skin Sensitization : 0.978
Carcinogencity : 0.558
Eye Corrosion : 0.324
Eye Irritation : 0.685
Respiratory Toxicity : 0.916
Bioconcentration Factor : 0.751
IGC50 : 3.163
LC50FM : 3.179
LC50DM : 4.154
NR-AR : 0.025
NR-AR-LBD: 0.004
NR-AhR : 0.075
NR-Aromatase : 0.15
NR-ER : 0.101
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.005
SR-ARE : 0.681
SR-ATAD5 : 0.02
SR-HSE : 0.923
SR-MMP : 0.02
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 : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.145
t1/2 : 0.482
|