Chemoinformaics analysis of Guaiacol (2-Methoxyphenol)


Molecular Weight 124.139 nRot 1
Heavy Atom Molecular Weight 116.075 nRig 6
Exact Molecular Weight 124.052 nRing 1
Solubility: LogS -0.685 nHRing 0
Solubility: LogP 1.411 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 18.6283
nHD 1 BPOL 9.76166
QED 0.613
Synth 1.319
Natural Product Likeliness 0.504
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.02
HIA 0.005
CACO-2 -4.337
MDCK 0.0000288
BBB 0.287
PPB 0.742539
VDSS 1.262
FU 0.18215
CYP1A2-inh 0.85
CYP1A2-sub 0.937
CYP2c19-inh 0.367
CYP2c19-sub 0.789
CYP2c9-inh 0.079
CYP2c9-sub 0.849
CYP2d6-inh 0.322
CYP2d6-sub 0.881
CYP3a4-inh 0.053
CYP3a4-sub 0.324
CL 13.024
T12 0.907
hERG 0.029
Ames 0.115
ROA 0.298
SkinSen 0.701
Carcinogencity 0.79
EI 0.993
Respiratory 0.615
NR-Aromatase 0.019
Antiviral No
Prediction 0.904946