Chemoinformaics analysis of 4-Ethyl-2-methoxy-6-methylphenol


Molecular Weight 166.22 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 166.099 nRing 1
Solubility: LogS -2.56 nHRing 0
Solubility: LogP 2.732 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 27.6391
nHD 1 BPOL 15.7809
QED 0.73
Synth 1.861
Natural Product Likeliness 0.414
NR-PPAR-gamma 0.381
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.324
HIA 0.004
CACO-2 -4.396
MDCK 0.0000242
BBB 0.553
PPB 0.9382
VDSS 1.695
FU 0.0381903
CYP1A2-inh 0.914
CYP1A2-sub 0.953
CYP2c19-inh 0.489
CYP2c19-sub 0.853
CYP2c9-inh 0.203
CYP2c9-sub 0.751
CYP2d6-inh 0.458
CYP2d6-sub 0.889
CYP3a4-inh 0.096
CYP3a4-sub 0.481
CL 13.343
T12 0.864
hERG 0.028
Ames 0.016
ROA 0.056
SkinSen 0.933
Carcinogencity 0.198
EI 0.983
Respiratory 0.193
NR-Aromatase 0.087
Antiviral No
Prediction 0.879647