Chemoinformaics analysis of 4-ISOPROPYLPHENYL ACETATE


Molecular Weight 178.231 nRot 2
Heavy Atom Molecular Weight 164.119 nRig 7
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -2.907 nHRing 0
Solubility: LogP 2.873 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
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 11 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 29.3091
nHD 0 BPOL 16.6489
QED 0.514
Synth 1.554
Natural Product Likeliness -0.063
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.433
MDCK 0.0000246
BBB 0.981
PPB 0.87222
VDSS 0.505
FU 0.250772
CYP1A2-inh 0.921
CYP1A2-sub 0.516
CYP2c19-inh 0.653
CYP2c19-sub 0.634
CYP2c9-inh 0.48
CYP2c9-sub 0.826
CYP2d6-inh 0.065
CYP2d6-sub 0.266
CYP3a4-inh 0.047
CYP3a4-sub 0.4
CL 2.143
T12 0.478
hERG 0.015
Ames 0.06
ROA 0.034
SkinSen 0.671
Carcinogencity 0.759
EI 0.983
Respiratory 0.155
NR-Aromatase 0.004
Antiviral No
Prediction 0.763855