Chemoinformaics analysis of 4-Methylcatechol
Molecular Weight | 124.139 | nRot | 0 |
Heavy Atom Molecular Weight | 116.075 | nRig | 6 |
Exact Molecular Weight | 124.052 | nRing | 1 |
Solubility: LogS | -0.278 | nHRing | 0 |
Solubility: LogP | 1.505 | 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 | 2 | BPOL | 8.02566 |
QED | 0.513 |
Synth | 1.653 |
Natural Product Likeliness | 0.527 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.06 |
HIA | 0.005 |
CACO-2 | -4.44 |
MDCK | 0.0000179 |
BBB | 0.066 |
PPB | 0.733413 |
VDSS | 0.507 |
FU | 0.182119 |
CYP1A2-inh | 0.744 |
CYP1A2-sub | 0.899 |
CYP2c19-inh | 0.18 |
CYP2c19-sub | 0.155 |
CYP2c9-inh | 0.107 |
CYP2c9-sub | 0.809 |
CYP2d6-inh | 0.315 |
CYP2d6-sub | 0.848 |
CYP3a4-inh | 0.06 |
CYP3a4-sub | 0.233 |
CL | 19.151 |
T12 | 0.918 |
hERG | 0.011 |
Ames | 0.524 |
ROA | 0.825 |
SkinSen | 0.935 |
Carcinogencity | 0.637 |
EI | 0.989 |
Respiratory | 0.854 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.903946 |