Chemoinformaics analysis of BENZYL 2-METHYLBUTYRATE


Molecular Weight 192.258 nRot 4
Heavy Atom Molecular Weight 176.13 nRig 7
Exact Molecular Weight 192.115 nRing 1
Solubility: LogS -3.01 nHRing 0
Solubility: LogP 3.244 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 0.686
Synth 2.01
Natural Product Likeliness 0.164
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.307
MDCK 0.0000375
BBB 0.98
PPB 0.688011
VDSS 1.893
FU 0.276932
CYP1A2-inh 0.967
CYP1A2-sub 0.364
CYP2c19-inh 0.915
CYP2c19-sub 0.364
CYP2c9-inh 0.52
CYP2c9-sub 0.218
CYP2d6-inh 0.047
CYP2d6-sub 0.176
CYP3a4-inh 0.058
CYP3a4-sub 0.462
CL 11.715
T12 0.659
hERG 0.077
Ames 0.061
ROA 0.059
SkinSen 0.372
Carcinogencity 0.213
EI 0.971
Respiratory 0.196
NR-Aromatase 0.009
Antiviral No
Prediction 0.656782