Chemoinformaics analysis of 2,6-Dimethylphenol


Molecular Weight 122.167 nRot 0
Heavy Atom Molecular Weight 112.087 nRig 6
Exact Molecular Weight 122.073 nRing 1
Solubility: LogS -1.309 nHRing 0
Solubility: LogP 2.364 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 1 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 1 No. of Arom Bond 6
nHA 1 APOL 20.8299
nHD 1 BPOL 10.0321
QED 0.558
Synth 1.552
Natural Product Likeliness -0.008
NR-PPAR-gamma 0.035
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.06
HIA 0.004
CACO-2 -4.342
MDCK 0.0000313
BBB 0.829
PPB 0.851165
VDSS 1.048
FU 0.116603
CYP1A2-inh 0.78
CYP1A2-sub 0.955
CYP2c19-inh 0.466
CYP2c19-sub 0.801
CYP2c9-inh 0.104
CYP2c9-sub 0.759
CYP2d6-inh 0.213
CYP2d6-sub 0.891
CYP3a4-inh 0.054
CYP3a4-sub 0.351
CL 14.401
T12 0.854
hERG 0.006
Ames 0.016
ROA 0.833
SkinSen 0.78
Carcinogencity 0.611
EI 0.992
Respiratory 0.382
NR-Aromatase 0.014
Antiviral No
Prediction 0.904072