Chemoinformaics analysis of ACETIC-ACID-2-METHYL-BUTYL-ESTER


Molecular Weight 130.187 nRot 4
Heavy Atom Molecular Weight 116.075 nRig 1
Exact Molecular Weight 130.099 nRing 0
Solubility: LogS -1.756 nHRing 0
Solubility: LogP 2.337 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
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 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 22.6291
nHD 0 BPOL 16.6489
QED 0.428
Synth 1.633
Natural Product Likeliness 0.71
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.265
MDCK 0.000031
BBB 0.996
PPB 0.480886
VDSS 0.954
FU 0.678416
CYP1A2-inh 0.961
CYP1A2-sub 0.333
CYP2c19-inh 0.368
CYP2c19-sub 0.571
CYP2c9-inh 0.1
CYP2c9-sub 0.268
CYP2d6-inh 0.042
CYP2d6-sub 0.201
CYP3a4-inh 0.026
CYP3a4-sub 0.23
CL 6.626
T12 0.711
hERG 0.038
Ames 0.01
ROA 0.031
SkinSen 0.662
Carcinogencity 0.373
EI 0.991
Respiratory 0.115
NR-Aromatase 0.006
Antiviral No
Prediction 0.950564