Chemoinformaics analysis of TRANS-N-METHYL-4-METHOXYPROLINE
Molecular Weight | 159.185 | nRot | 2 |
Heavy Atom Molecular Weight | 146.081 | nRig | 6 |
Exact Molecular Weight | 159.09 | nRing | 1 |
Solubility: LogS | 0.166 | nHRing | 1 |
Solubility: LogP | -1.879 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 7 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 23.8643 |
nHD | 1 | BPOL | 17.3557 |
QED | 0.605 |
Synth | 3.205 |
Natural Product Likeliness | 0.554 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.029 |
HIA | 0.216 |
CACO-2 | -5.584 |
MDCK | 0.00184535 |
BBB | 0.621 |
PPB | 0.0870008 |
VDSS | 0.584 |
FU | 0.971097 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.583 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.473 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.356 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.08 |
CL | 8.336 |
T12 | 0.777 |
hERG | 0.018 |
Ames | 0.01 |
ROA | 0.023 |
SkinSen | 0.207 |
Carcinogencity | 0.126 |
EI | 0.259 |
Respiratory | 0.154 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.945017 |