Chemoinformaics analysis of 2-METHYLPROPYL BENZOATE


Molecular Weight 178.231 nRot 3
Heavy Atom Molecular Weight 164.119 nRig 2
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -6.229 nHRing 0
Solubility: LogP 7.119 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 29.3091
nHD 0 BPOL 16.6489
QED 0.195
Synth 2.237
Natural Product Likeliness 1.044
NR-PPAR-gamma 0.663
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.755
MDCK 0.0000116
BBB 0.799
PPB 0.961324
VDSS 3.803
FU 0.0168921
CYP1A2-inh 0.361
CYP1A2-sub 0.187
CYP2c19-inh 0.396
CYP2c19-sub 0.061
CYP2c9-inh 0.212
CYP2c9-sub 0.946
CYP2d6-inh 0.391
CYP2d6-sub 0.181
CYP3a4-inh 0.349
CYP3a4-sub 0.04
CL 4.113
T12 0.143
hERG 0.268
Ames 0.019
ROA 0.009
SkinSen 0.983
Carcinogencity 0.183
EI 0.946
Respiratory 0.932
NR-Aromatase 0.318
Antiviral No
Prediction 0.712331