Chemoinformaics analysis of Phthalic acid di-(ptolyl)ester


Molecular Weight 346.382 nRot 4
Heavy Atom Molecular Weight 328.238 nRig 20
Exact Molecular Weight 346.121 nRing 3
Solubility: LogS -6.498 nHRing 0
Solubility: LogP 5.089 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 3
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 4 No. of Arom Bond 18
nHA 4 APOL 51.9503
nHD 0 BPOL 23.2657
QED 0.506
Synth 1.692
Natural Product Likeliness -0.418
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.984
Pgp-sub 0
HIA 0.004
CACO-2 -4.993
MDCK 0.000029
BBB 0.092
PPB 1.02303
VDSS 0.42
FU 0.00810194
CYP1A2-inh 0.375
CYP1A2-sub 0.196
CYP2c19-inh 0.79
CYP2c19-sub 0.064
CYP2c9-inh 0.556
CYP2c9-sub 0.916
CYP2d6-inh 0.003
CYP2d6-sub 0.623
CYP3a4-inh 0.165
CYP3a4-sub 0.176
CL 8.205
T12 0.154
hERG 0.144
Ames 0.029
ROA 0.015
SkinSen 0.955
Carcinogencity 0.697
EI 0.979
Respiratory 0.186
NR-Aromatase 0.022
Antiviral Yes
Prediction 0.768251