Chemoinformaics analysis of 2-methoxy-4-methyl phenol


Molecular Weight 138.166 nRot 1
Heavy Atom Molecular Weight 128.086 nRig 6
Exact Molecular Weight 138.068 nRing 1
Solubility: LogS -1.438 nHRing 0
Solubility: LogP 1.853 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 21.6319
nHD 1 BPOL 11.7681
QED 0.64
Synth 1.464
Natural Product Likeliness 0.299
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.741
HIA 0.004
CACO-2 -4.358
MDCK 0.0000242
BBB 0.512
PPB 0.837795
VDSS 1.007
FU 0.114275
CYP1A2-inh 0.913
CYP1A2-sub 0.95
CYP2c19-inh 0.513
CYP2c19-sub 0.837
CYP2c9-inh 0.134
CYP2c9-sub 0.863
CYP2d6-inh 0.428
CYP2d6-sub 0.913
CYP3a4-inh 0.063
CYP3a4-sub 0.421
CL 13.906
T12 0.885
hERG 0.029
Ames 0.049
ROA 0.259
SkinSen 0.731
Carcinogencity 0.655
EI 0.992
Respiratory 0.465
NR-Aromatase 0.014
Antiviral No
Prediction 0.906072