Chemoinformaics analysis of Sarpagine
Molecular Weight | 310.397 | nRot | 1 |
Heavy Atom Molecular Weight | 288.221 | nRig | 23 |
Exact Molecular Weight | 310.168 | nRing | 6 |
Solubility: LogS | -2.302 | nHRing | 5 |
Solubility: LogP | 2.461 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 50.2034 |
nHD | 3 | BPOL | 24.3506 |
QED | 0.71 |
Synth | 5.294 |
Natural Product Likeliness | 2.334 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.016 |
HIA | 0.012 |
CACO-2 | -4.764 |
MDCK | 0.00000404 |
BBB | 0.783 |
PPB | 0.855066 |
VDSS | 2.892 |
FU | 0.109485 |
CYP1A2-inh | 0.391 |
CYP1A2-sub | 0.749 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.255 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.916 |
CYP2d6-inh | 0.71 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.114 |
CYP3a4-sub | 0.765 |
CL | 13.434 |
T12 | 0.654 |
hERG | 0.008 |
Ames | 0.02 |
ROA | 0.945 |
SkinSen | 0.039 |
Carcinogencity | 0.951 |
EI | 0.01 |
Respiratory | 0.981 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.749637 |