Chemoinformaics analysis of 3,5-Dimethoxytoluene


Molecular Weight 152.193 nRot 2
Heavy Atom Molecular Weight 140.097 nRig 16
Exact Molecular Weight 152.084 nRing 1
Solubility: LogS -1.964 nHRing 0
Solubility: LogP 0.664 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 24.6355
nHD 0 BPOL 15.5105
QED 0.395
Synth 4.847
Natural Product Likeliness 3.336
NR-PPAR-gamma 0.851
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.931
CACO-2 -4.835
MDCK 0.0000252
BBB 0.87
PPB 0.572896
VDSS 1.343
FU 0.232702
CYP1A2-inh 0.123
CYP1A2-sub 0.147
CYP2c19-inh 0.038
CYP2c19-sub 0.508
CYP2c9-inh 0.061
CYP2c9-sub 0.644
CYP2d6-inh 0.005
CYP2d6-sub 0.22
CYP3a4-inh 0.03
CYP3a4-sub 0.236
CL 3.551
T12 0.371
hERG 0.005
Ames 0.074
ROA 0.787
SkinSen 0.113
Carcinogencity 0.113
EI 0.025
Respiratory 0.951
NR-Aromatase 0.126
Antiviral No
Prediction 0.907522