Chemoinformaics analysis of 3,4-Dimethoxytoluene


Molecular Weight 152.193 nRot 2
Heavy Atom Molecular Weight 140.097 nRig 14
Exact Molecular Weight 152.084 nRing 1
Solubility: LogS -5.653 nHRing 0
Solubility: LogP 4.245 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 0.714
Synth 3.019
Natural Product Likeliness -0.196
NR-PPAR-gamma 0.432
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.966
Pgp-sub 0
HIA 0.003
CACO-2 -4.716
MDCK 0.0000305
BBB 0.109
PPB 0.90773
VDSS 1.444
FU 0.0409103
CYP1A2-inh 0.242
CYP1A2-sub 0.422
CYP2c19-inh 0.758
CYP2c19-sub 0.094
CYP2c9-inh 0.495
CYP2c9-sub 0.959
CYP2d6-inh 0.124
CYP2d6-sub 0.055
CYP3a4-inh 0.203
CYP3a4-sub 0.124
CL 2.936
T12 0.123
hERG 0.004
Ames 0.012
ROA 0.993
SkinSen 0.448
Carcinogencity 0.658
EI 0.979
Respiratory 0.996
NR-Aromatase 0.492
Antiviral No
Prediction 0.907522