Chemoinformaics analysis of Isobutyl phenylacetate


Molecular Weight 192.258 nRot 4
Heavy Atom Molecular Weight 176.13 nRig 8
Exact Molecular Weight 192.115 nRing 1
Solubility: LogS -2.573 nHRing 0
Solubility: LogP 3.107 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 0.595
Synth 1.719
Natural Product Likeliness 0.392
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.009
HIA 0.003
CACO-2 -4.361
MDCK 0.0000278
BBB 0.968
PPB 0.808618
VDSS 1.148
FU 0.154338
CYP1A2-inh 0.728
CYP1A2-sub 0.562
CYP2c19-inh 0.219
CYP2c19-sub 0.146
CYP2c9-inh 0.214
CYP2c9-sub 0.454
CYP2d6-inh 0.03
CYP2d6-sub 0.283
CYP3a4-inh 0.076
CYP3a4-sub 0.126
CL 7.993
T12 0.51
hERG 0.056
Ames 0.014
ROA 0.032
SkinSen 0.895
Carcinogencity 0.104
EI 0.99
Respiratory 0.34
NR-Aromatase 0.02
Antiviral No
Prediction 0.678094