Chemoinformaics analysis of m-cresol
Molecular Weight | 108.14 | nRot | 0 |
Heavy Atom Molecular Weight | 100.076 | nRig | 6 |
Exact Molecular Weight | 108.058 | nRing | 1 |
Solubility: LogS | -0.771 | nHRing | 0 |
Solubility: LogP | 2.01 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 17.8263 |
nHD | 1 | BPOL | 8.02566 |
QED | 0.536 |
Synth | 1.5 |
Natural Product Likeliness | 0.117 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.09 |
HIA | 0.005 |
CACO-2 | -4.335 |
MDCK | 0.000026 |
BBB | 0.211 |
PPB | 0.640681 |
VDSS | 1.979 |
FU | 0.239395 |
CYP1A2-inh | 0.902 |
CYP1A2-sub | 0.844 |
CYP2c19-inh | 0.491 |
CYP2c19-sub | 0.568 |
CYP2c9-inh | 0.078 |
CYP2c9-sub | 0.822 |
CYP2d6-inh | 0.491 |
CYP2d6-sub | 0.84 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.256 |
CL | 15.09 |
T12 | 0.901 |
hERG | 0.031 |
Ames | 0.017 |
ROA | 0.591 |
SkinSen | 0.779 |
Carcinogencity | 0.462 |
EI | 0.995 |
Respiratory | 0.348 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.908779 |