Chemoinformaics analysis of 2-Methylbutyl benzoate


Molecular Weight 192.258 nRot 4
Heavy Atom Molecular Weight 176.13 nRig 2
Exact Molecular Weight 192.115 nRing 1
Solubility: LogS -5.406 nHRing 0
Solubility: LogP 5.609 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 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 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 32.3127
nHD 0 BPOL 18.6553
QED 0.292
Synth 2.146
Natural Product Likeliness 0.758
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.008
HIA 0.003
CACO-2 -4.673
MDCK 0.000018
BBB 0.994
PPB 0.910433
VDSS 0.9
FU 0.112078
CYP1A2-inh 0.96
CYP1A2-sub 0.187
CYP2c19-inh 0.731
CYP2c19-sub 0.09
CYP2c9-inh 0.5
CYP2c9-sub 0.926
CYP2d6-inh 0.034
CYP2d6-sub 0.067
CYP3a4-inh 0.554
CYP3a4-sub 0.137
CL 4.277
T12 0.679
hERG 0.009
Ames 0.003
ROA 0.03
SkinSen 0.962
Carcinogencity 0.594
EI 0.971
Respiratory 0.797
NR-Aromatase 0.011
Antiviral No
Prediction 0.661128