Chemoinformaics analysis of 2-methylpropyl ester


Molecular Weight 547.674 nRot 11
Heavy Atom Molecular Weight 510.378 nRig 24
Exact Molecular Weight 547.235 nRing 4
Solubility: LogS -4.136 nHRing 2
Solubility: LogP 2.63 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 3 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 8 APOL 81.5753
nHD 3 BPOL 51.5607
QED 0.364
Synth 3.971
Natural Product Likeliness 0.117
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.141
Pgp-sub 0.274
HIA 0.014
CACO-2 -5.143
MDCK 0.0000823
BBB 0.061
PPB 0.957713
VDSS 0.575
FU 0.0376052
CYP1A2-inh 0.011
CYP1A2-sub 0.07
CYP2c19-inh 0.452
CYP2c19-sub 0.363
CYP2c9-inh 0.864
CYP2c9-sub 0.726
CYP2d6-inh 0.035
CYP2d6-sub 0.414
CYP3a4-inh 0.918
CYP3a4-sub 0.77
CL 6.751
T12 0.083
hERG 0.168
Ames 0.153
ROA 0.54
SkinSen 0.023
Carcinogencity 0.794
EI 0.008
Respiratory 0.011
NR-Aromatase 0.939
Antiviral Yes
Prediction 0.982422