Chemoinformaics analysis of bis (2-methyl propyl) ester


Molecular Weight 624.043 nRot 14
Heavy Atom Molecular Weight 589.771 nRig 20
Exact Molecular Weight 623.188 nRing 3
Solubility: LogS -3.82 nHRing 1
Solubility: LogP 4.148 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 12 APOL 83.733
nHD 2 BPOL 46.201
QED 0.135
Synth 4.212
Natural Product Likeliness -0.345
NR-PPAR-gamma 0.019
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.52
Pgp-sub 0.023
HIA 0.392
CACO-2 -5.174
MDCK 0.000321133
BBB 0.035
PPB 0.974092
VDSS 0.671
FU 0.0247836
CYP1A2-inh 0.021
CYP1A2-sub 0.078
CYP2c19-inh 0.262
CYP2c19-sub 0.702
CYP2c9-inh 0.112
CYP2c9-sub 0.128
CYP2d6-inh 0.695
CYP2d6-sub 0.203
CYP3a4-inh 0.695
CYP3a4-sub 0.901
CL 3.459
T12 0.739
hERG 0.815
Ames 0.093
ROA 0.24
SkinSen 0.16
Carcinogencity 0.482
EI 0.005
Respiratory 0.038
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.692395