Chemoinformaics analysis of Deserpidine
Molecular Weight | 578.662 | nRot | 7 |
Heavy Atom Molecular Weight | 540.358 | nRig | 33 |
Exact Molecular Weight | 578.263 | nRing | 6 |
Solubility: LogS | -4.935 | nHRing | 3 |
Solubility: LogP | 3.667 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 15 |
No. of Oxygen atom | 8 | No. of Arom Bond | 16 |
nHA | 9 | APOL | 87.3941 |
nHD | 1 | BPOL | 52.5539 |
QED | 0.414 |
Synth | 4.263 |
Natural Product Likeliness | 0.977 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.004 |
HIA | 0.007 |
CACO-2 | -4.988 |
MDCK | 0.000042 |
BBB | 0.978 |
PPB | 0.915552 |
VDSS | 1.042 |
FU | 0.094763 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.964 |
CYP2c19-inh | 0.081 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.633 |
CYP2d6-inh | 0.254 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.751 |
CYP3a4-sub | 0.924 |
CL | 8.134 |
T12 | 0.282 |
hERG | 0.628 |
Ames | 0.02 |
ROA | 0.78 |
SkinSen | 0.026 |
Carcinogencity | 0.037 |
EI | 0.008 |
Respiratory | 0.942 |
NR-Aromatase | 0.381 |
Antiviral | Yes |
Prediction | 0.897681 |