Chemoinformaics analysis of 1-Methylpyrrole
Molecular Weight | 81.118 | nRot | 0 |
Heavy Atom Molecular Weight | 74.062 | nRig | 5 |
Exact Molecular Weight | 81.0578 | nRing | 1 |
Solubility: LogS | -2.458 | nHRing | 1 |
Solubility: LogP | 3.149 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 5 |
No. of Oxygen atom | 0 | No. of Arom Bond | 5 |
nHA | 1 | APOL | 14.1176 |
nHD | 0 | BPOL | 8.73245 |
QED | 0.676 |
Synth | 2.605 |
Natural Product Likeliness | 0.753 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.071 |
HIA | 0.005 |
CACO-2 | -4.597 |
MDCK | 0.0000256 |
BBB | 0.42 |
PPB | 0.943719 |
VDSS | 2.363 |
FU | 0.0701505 |
CYP1A2-inh | 0.93 |
CYP1A2-sub | 0.907 |
CYP2c19-inh | 0.446 |
CYP2c19-sub | 0.442 |
CYP2c9-inh | 0.52 |
CYP2c9-sub | 0.96 |
CYP2d6-inh | 0.129 |
CYP2d6-sub | 0.801 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.227 |
CL | 8.8 |
T12 | 0.816 |
hERG | 0.032 |
Ames | 0.165 |
ROA | 0.32 |
SkinSen | 0.353 |
Carcinogencity | 0.751 |
EI | 0.989 |
Respiratory | 0.797 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.927575 |