|
Details of : diMethyl Ester (CAS) Methyl phthalate
Canonical Smiles : COC(=O)C1=CC=CC=C1C(=O)OC
Inchi Key : NIQCNGHVCWTJSM-UHFFFAOYSA-N
IUPAC : dimethyl benzene-1,2-dicarboxylate
Pubchem ID : 8554
Smiles : COC(=O)C1=CC=CC=C1C(=O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.06
Volume : 194.938
Density : 0.995
nHA : 4
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 0.5
Stereo Centers : 0
TPSA : 52.6
logS : -1.975
logP: 1.671
logD7.4 : 4.047
ABSORPTION
Caco-2 Permeability : -4.454
MDCK Permeability : 0.0000394865
Pgp-inhibitor : 0.007
Pgp-substrate : 0
HIA : 0.004
F20% : 0.058
F30% : 0.978
DISTRIBUTION
PPB : 0.380893
VD : 0.949
BBB Penetration : 0.848
Fu : 0.301149
METABOLISM
CYP 1A2 inhibitor : 0.977
CYP 1A2 substrate : 0.903
CYP 2C19 inhibitor : 0.928
CYP 2C19 substrate : 0.261
CYP 2C9 inhibitor : 0.488
CYP 2C9 substrate : 0.819
CYP 2D6 inhibitor : 0.034
CYP 2D6 substrate : 0.396
CYP 3A4 inhibitor : 0.078
CYP 3A4 substrate : 0.204
|
|
MEDICINAL CHEMISTRY
QED : 0.665
SAscore : 1.487
Fsp : 0.2
MCE-18 : 7
NPscore : -0.236
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.058
H-HT : 0.041
DILI : 0.634
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.009
Skin Sensitization : 0.278
Carcinogencity : 0.023
Eye Corrosion : 0.028
Eye Irritation : 0.99
Respiratory Toxicity : 0.048
Bioconcentration Factor : 0.508
IGC50 : 2.928
LC50FM : 3.415
LC50DM : 4.079
NR-AR : 0.006
NR-AR-LBD: 0.011
NR-AhR : 0.03
NR-Aromatase : 0.013
NR-ER : 0.078
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.003
SR-ARE : 0.009
SR-ATAD5 : 0.019
SR-HSE : 0.149
SR-MMP : 0.014
SR-p53 : 0.013
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 : 11.138
t1/2 : 0.775
|
|