Chemoinformaics analysis of 2-Methoxy-5-methylphenol


Molecular Weight 138.166 nRot 1
Heavy Atom Molecular Weight 128.086 nRig 6
Exact Molecular Weight 138.068 nRing 1
Solubility: LogS -1.574 nHRing 0
Solubility: LogP 1.937 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 1.495
Natural Product Likeliness 0.28
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.684
HIA 0.004
CACO-2 -4.37
MDCK 0.000024
BBB 0.437
PPB 0.828578
VDSS 1.117
FU 0.111228
CYP1A2-inh 0.929
CYP1A2-sub 0.951
CYP2c19-inh 0.561
CYP2c19-sub 0.83
CYP2c9-inh 0.148
CYP2c9-sub 0.862
CYP2d6-inh 0.428
CYP2d6-sub 0.908
CYP3a4-inh 0.106
CYP3a4-sub 0.452
CL 13.949
T12 0.877
hERG 0.045
Ames 0.064
ROA 0.253
SkinSen 0.778
Carcinogencity 0.672
EI 0.99
Respiratory 0.497
NR-Aromatase 0.01
Antiviral No
Prediction 0.906072