Chemoinformaics analysis of 5-Methyl-2-(isopropyl)phenyl isovalerate


Molecular Weight 234.339 nRot 4
Heavy Atom Molecular Weight 212.163 nRig 7
Exact Molecular Weight 234.162 nRing 1
Solubility: LogS -5.38 nHRing 0
Solubility: LogP 4.609 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 41.3234
nHD 0 BPOL 24.6746
QED 0.58
Synth 2.021
Natural Product Likeliness -0.155
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.672
Pgp-sub 0.01
HIA 0.041
CACO-2 -4.656
MDCK 0.0000234
BBB 0.71
PPB 0.968705
VDSS 0.274
FU 0.0415904
CYP1A2-inh 0.815
CYP1A2-sub 0.719
CYP2c19-inh 0.872
CYP2c19-sub 0.862
CYP2c9-inh 0.837
CYP2c9-sub 0.925
CYP2d6-inh 0.044
CYP2d6-sub 0.335
CYP3a4-inh 0.303
CYP3a4-sub 0.447
CL 8.335
T12 0.298
hERG 0.004
Ames 0.012
ROA 0.113
SkinSen 0.76
Carcinogencity 0.524
EI 0.951
Respiratory 0.326
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.869527