Chemoinformaics analysis of Phenol,4-methoxy-2,3,6-trimethyl


Molecular Weight 444.744 nRot 15
Heavy Atom Molecular Weight 392.328 nRig 7
Exact Molecular Weight 444.397 nRing 1
Solubility: LogS -6.338 nHRing 0
Solubility: LogP 10.217 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 86.3772
nHD 1 BPOL 53.9028
QED 0.273
Synth 3.563
Natural Product Likeliness 1.326
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.103
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.71
MDCK 0.00000846
BBB 0.679
PPB 1.00084
VDSS 9
FU 0.0173826
CYP1A2-inh 0.087
CYP1A2-sub 0.202
CYP2c19-inh 0.284
CYP2c19-sub 0.878
CYP2c9-inh 0.22
CYP2c9-sub 0.978
CYP2d6-inh 0.012
CYP2d6-sub 0.369
CYP3a4-inh 0.264
CYP3a4-sub 0.131
CL 8.563
T12 0.019
hERG 0.009
Ames 0.015
ROA 0.039
SkinSen 0.958
Carcinogencity 0.03
EI 0.724
Respiratory 0.041
NR-Aromatase 0.616
Antiviral Yes
Prediction 0.672693