Chemoinformaics analysis of Methylvingramine
Molecular Weight | 416.426 | nRot | 7 |
Heavy Atom Molecular Weight | 392.234 | nRig | 13 |
Exact Molecular Weight | 416.147 | nRing | 3 |
Solubility: LogS | -4.828 | nHRing | 1 |
Solubility: LogP | 4.266 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 59.159 |
nHD | 4 | BPOL | 30.153 |
QED | 0.669 |
Synth | 4.066 |
Natural Product Likeliness | 2.41 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.514 |
MDCK | 0.0000129 |
BBB | 0.955 |
PPB | 0.832626 |
VDSS | 1.215 |
FU | 0.143159 |
CYP1A2-inh | 0.242 |
CYP1A2-sub | 0.693 |
CYP2c19-inh | 0.112 |
CYP2c19-sub | 0.772 |
CYP2c9-inh | 0.172 |
CYP2c9-sub | 0.626 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.088 |
CYP3a4-sub | 0.282 |
CL | 8.701 |
T12 | 0.112 |
hERG | 0.015 |
Ames | 0.022 |
ROA | 0.049 |
SkinSen | 0.657 |
Carcinogencity | 0.06 |
EI | 0.554 |
Respiratory | 0.338 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.910189 |