Chemoinformaics analysis of NEOSARPAGINE
Molecular Weight | 310.397 | nRot | 2 |
Heavy Atom Molecular Weight | 288.221 | nRig | 23 |
Exact Molecular Weight | 310.168 | nRing | 6 |
Solubility: LogS | -2.701 | nHRing | 5 |
Solubility: LogP | 2.292 | 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 | 0.747 |
Synth | 5.504 |
Natural Product Likeliness | 1.92 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.014 |
CACO-2 | -4.939 |
MDCK | 0.00000327 |
BBB | 0.49 |
PPB | 0.839658 |
VDSS | 1.496 |
FU | 0.138746 |
CYP1A2-inh | 0.208 |
CYP1A2-sub | 0.927 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.248 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.833 |
CYP2d6-inh | 0.628 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.283 |
CYP3a4-sub | 0.783 |
CL | 8.561 |
T12 | 0.691 |
hERG | 0.156 |
Ames | 0.018 |
ROA | 0.871 |
SkinSen | 0.041 |
Carcinogencity | 0.701 |
EI | 0.012 |
Respiratory | 0.972 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.749637 |