|
Details of : Benzenedicarboxylicacid
Canonical Smiles : Cccccccccc1=C(C=Cc(=C1C(=O)[O-])C(=O)[O-])Ccccccc
Inchi Key : Sculwcbuagjqhy-Uhfffaoysa-L
IUPAC : 4-Heptyl-3-Nonylphthalate
Pubchem ID : 53431293
Smiles : CCCCCCCCCc1c(CCCCCCC)ccc(C(=O)O)c1C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 390.28
Volume : 437.082
Density : 0.893
nHA : 4
nHD : 2
nRot : 16
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 2
Stereo Centers : 0
TPSA : 74.6
logS : -3.038
logP: 7.998
logD7.4 : 3.454
ABSORPTION
Caco-2 Permeability : -5.241
MDCK Permeability : 0.0000212356
Pgp-inhibitor : 0.016
Pgp-substrate : 0
HIA : 0.005
F20% : 0.982
F30% : 0.937
DISTRIBUTION
PPB : 0.996759
VD : 0.375
BBB Penetration : 0.017
Fu : 0.00605004
METABOLISM
CYP 1A2 inhibitor : 0.259
CYP 1A2 substrate : 0.165
CYP 2C19 inhibitor : 0.109
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.144
CYP 2C9 substrate : 0.124
CYP 2D6 inhibitor : 0.25
CYP 2D6 substrate : 0.048
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.006
|
|
MEDICINAL CHEMISTRY
QED : 0.301
SAscore : 2.217
Fsp : 0.667
MCE-18 : 9
NPscore : 0.451
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.388
H-HT : 0.253
DILI : 0.968
AMES Toxicity : 0.001
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.008
Skin Sensitization : 0.303
Carcinogencity : 0.026
Eye Corrosion : 0.004
Eye Irritation : 0.822
Respiratory Toxicity : 0.94
Bioconcentration Factor : 0.25
IGC50 : 4.249
LC50FM : 5.23
LC50DM : 3.848
NR-AR : 0.863
NR-AR-LBD: 0.002
NR-AhR : 0.427
NR-Aromatase : 0.031
NR-ER : 0.402
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.934
SR-ARE : 0.271
SR-ATAD5 : 0.003
SR-HSE : 0.403
SR-MMP : 0.452
SR-p53 : 0.137
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.266
t1/2 : 0.256
|
|