Chemoinformaics analysis of 1-Methoxy-4-methylbenzene


Molecular Weight 122.167 nRot 1
Heavy Atom Molecular Weight 112.087 nRig 6
Exact Molecular Weight 122.073 nRing 1
Solubility: LogS -2.642 nHRing 0
Solubility: LogP 2.583 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 0 BPOL 11.7681
QED 0.553
Synth 1.01
Natural Product Likeliness -0.645
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.008
HIA 0.003
CACO-2 -4.287
MDCK 0.0000232
BBB 0.885
PPB 0.872153
VDSS 2.234
FU 0.097331
CYP1A2-inh 0.964
CYP1A2-sub 0.958
CYP2c19-inh 0.914
CYP2c19-sub 0.878
CYP2c9-inh 0.349
CYP2c9-sub 0.869
CYP2d6-inh 0.374
CYP2d6-sub 0.92
CYP3a4-inh 0.142
CYP3a4-sub 0.525
CL 11.149
T12 0.677
hERG 0.088
Ames 0.104
ROA 0.032
SkinSen 0.634
Carcinogencity 0.674
EI 0.994
Respiratory 0.105
NR-Aromatase 0.005
Antiviral No
Prediction 0.907905