Chemoinformaics analysis of 2-METHYLBUTYL BENZOATE


Molecular Weight 192.258 nRot 4
Heavy Atom Molecular Weight 176.13 nRig 7
Exact Molecular Weight 192.115 nRing 1
Solubility: LogS -3.961 nHRing 0
Solubility: LogP 3.829 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 2.047
Natural Product Likeliness 0.009
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.362
MDCK 0.0000288
BBB 0.188
PPB 0.957439
VDSS 1.5
FU 0.0365983
CYP1A2-inh 0.961
CYP1A2-sub 0.613
CYP2c19-inh 0.876
CYP2c19-sub 0.109
CYP2c9-inh 0.604
CYP2c9-sub 0.168
CYP2d6-inh 0.079
CYP2d6-sub 0.128
CYP3a4-inh 0.042
CYP3a4-sub 0.21
CL 11.352
T12 0.81
hERG 0.067
Ames 0.008
ROA 0.025
SkinSen 0.827
Carcinogencity 0.384
EI 0.987
Respiratory 0.192
NR-Aromatase 0.008
Antiviral No
Prediction 0.661128