Chemoinformaics analysis of 5-Isopropyl-4-methoxy-2-methylphenol


Molecular Weight 180.247 nRot 2
Heavy Atom Molecular Weight 164.119 nRig 18
Exact Molecular Weight 180.115 nRing 1
Solubility: LogS -2.623 nHRing 0
Solubility: LogP 1.134 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 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 16 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 30.6427
nHD 1 BPOL 17.7873
QED 0.668
Synth 5.955
Natural Product Likeliness 3.673
NR-PPAR-gamma 0.929
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.019
HIA 0.013
CACO-2 -4.82
MDCK 0.0000346
BBB 0.953
PPB 0.215071
VDSS 0.959
FU 0.740271
CYP1A2-inh 0.013
CYP1A2-sub 0.575
CYP2c19-inh 0.037
CYP2c19-sub 0.878
CYP2c9-inh 0.015
CYP2c9-sub 0.082
CYP2d6-inh 0.006
CYP2d6-sub 0.392
CYP3a4-inh 0.04
CYP3a4-sub 0.454
CL 17.777
T12 0.358
hERG 0.03
Ames 0.02
ROA 0.8
SkinSen 0.928
Carcinogencity 0.85
EI 0.016
Respiratory 0.858
NR-Aromatase 0.84
Antiviral No
Prediction 0.766157