Chemoinformaics analysis of Phenol, 3-methoxy-2-methyl


Molecular Weight 352.434 nRot 6
Heavy Atom Molecular Weight 328.242 nRig 17
Exact Molecular Weight 352.179 nRing 3
Solubility: LogS -4.614 nHRing 1
Solubility: LogP 5.381 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 17
No. of Oxygen atom 3 No. of Arom Bond 17
nHA 4 APOL 55.679
nHD 2 BPOL 28.119
QED 0.643
Synth 2.503
Natural Product Likeliness -0.339
NR-PPAR-gamma 0.894
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.611
Pgp-sub 0.036
HIA 0.011
CACO-2 -5.008
MDCK 0.0000128
BBB 0.067
PPB 1.00035
VDSS 1.024
FU 0.00816732
CYP1A2-inh 0.928
CYP1A2-sub 0.95
CYP2c19-inh 0.966
CYP2c19-sub 0.269
CYP2c9-inh 0.95
CYP2c9-sub 0.927
CYP2d6-inh 0.841
CYP2d6-sub 0.895
CYP3a4-inh 0.852
CYP3a4-sub 0.607
CL 5.51
T12 0.207
hERG 0.104
Ames 0.325
ROA 0.427
SkinSen 0.352
Carcinogencity 0.117
EI 0.421
Respiratory 0.718
NR-Aromatase 0.942
Antiviral Yes
Prediction 0.692123