Chemoinformaics analysis of diMethyl Ester (CAS) Methyl phthalate


Molecular Weight 194.186 nRot 2
Heavy Atom Molecular Weight 184.106 nRig 8
Exact Molecular Weight 194.058 nRing 1
Solubility: LogS -1.975 nHRing 0
Solubility: LogP 1.671 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 26.5759
nHD 0 BPOL 15.2401
QED 0.665
Synth 1.487
Natural Product Likeliness -0.236
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.004
CACO-2 -4.454
MDCK 0.0000395
BBB 0.848
PPB 0.380893
VDSS 0.949
FU 0.301149
CYP1A2-inh 0.977
CYP1A2-sub 0.903
CYP2c19-inh 0.928
CYP2c19-sub 0.261
CYP2c9-inh 0.488
CYP2c9-sub 0.819
CYP2d6-inh 0.034
CYP2d6-sub 0.396
CYP3a4-inh 0.078
CYP3a4-sub 0.204
CL 11.138
T12 0.775
hERG 0.058
Ames 0.013
ROA 0.005
SkinSen 0.278
Carcinogencity 0.023
EI 0.99
Respiratory 0.048
NR-Aromatase 0.013
Antiviral No
Prediction 0.871707