Chemoinformaics analysis of 2-(2-Hydroxyvinyl)-1- methyl-4-propoxyphthalate


Molecular Weight 280.276 nRot 6
Heavy Atom Molecular Weight 264.148 nRig 9
Exact Molecular Weight 280.096 nRing 1
Solubility: LogS -1.143 nHRing 0
Solubility: LogP 0.78 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 38.8607
nHD 1 BPOL 21.2593
QED 0.688
Synth 4.27
Natural Product Likeliness 0.932
NR-PPAR-gamma 0.738
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.003
HIA 0.455
CACO-2 -5.787
MDCK 0.00004
BBB 0.566
PPB 0.559624
VDSS 0.217
FU 0.517899
CYP1A2-inh 0.004
CYP1A2-sub 0.678
CYP2c19-inh 0.017
CYP2c19-sub 0.084
CYP2c9-inh 0.011
CYP2c9-sub 0.725
CYP2d6-inh 0.003
CYP2d6-sub 0.061
CYP3a4-inh 0.047
CYP3a4-sub 0.12
CL 1.772
T12 0.808
hERG 0.004
Ames 0.04
ROA 0.078
SkinSen 0.773
Carcinogencity 0.079
EI 0.873
Respiratory 0.906
NR-Aromatase 0.576
Antiviral Yes
Prediction 0.82688