Chemoinformaics analysis of Isothymol isobutyrate


Molecular Weight 220.312 nRot 3
Heavy Atom Molecular Weight 200.152 nRig 7
Exact Molecular Weight 220.146 nRing 1
Solubility: LogS -4.762 nHRing 0
Solubility: LogP 4.303 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 38.3199
nHD 0 BPOL 22.6681
QED 0.573
Synth 1.975
Natural Product Likeliness -0.189
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.391
Pgp-sub 0.005
HIA 0.057
CACO-2 -4.705
MDCK 0.0000237
BBB 0.952
PPB 0.937052
VDSS 0.706
FU 0.102404
CYP1A2-inh 0.882
CYP1A2-sub 0.906
CYP2c19-inh 0.826
CYP2c19-sub 0.917
CYP2c9-inh 0.698
CYP2c9-sub 0.794
CYP2d6-inh 0.253
CYP2d6-sub 0.665
CYP3a4-inh 0.319
CYP3a4-sub 0.544
CL 5.023
T12 0.285
hERG 0.009
Ames 0.017
ROA 0.16
SkinSen 0.217
Carcinogencity 0.365
EI 0.883
Respiratory 0.265
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.76791