Chemoinformaics analysis of acetic acid-isobutyl-ester


Molecular Weight 224.325 nRot 5
Heavy Atom Molecular Weight 208.197 nRig 7
Exact Molecular Weight 224.087 nRing 1
Solubility: LogS -3.371 nHRing 0
Solubility: LogP 3.45 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 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 3 APOL 35.2127
nHD 0 BPOL 21.1153
QED 0.568
Synth 1.792
Natural Product Likeliness -0.976
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.213
MDCK 0.0000402
BBB 0.851
PPB 0.941791
VDSS 0.578
FU 0.0679589
CYP1A2-inh 0.969
CYP1A2-sub 0.218
CYP2c19-inh 0.898
CYP2c19-sub 0.262
CYP2c9-inh 0.858
CYP2c9-sub 0.149
CYP2d6-inh 0.012
CYP2d6-sub 0.076
CYP3a4-inh 0.073
CYP3a4-sub 0.446
CL 12.365
T12 0.827
hERG 0.284
Ames 0.216
ROA 0.071
SkinSen 0.93
Carcinogencity 0.546
EI 0.99
Respiratory 0.73
NR-Aromatase 0.013
Antiviral No
Prediction 0.664576