Chemoinformaics analysis of Isoreserpine
Molecular Weight | 608.688 | nRot | 8 |
Heavy Atom Molecular Weight | 568.368 | nRig | 33 |
Exact Molecular Weight | 608.273 | nRing | 6 |
Solubility: LogS | -4.981 | nHRing | 3 |
Solubility: LogP | 3.681 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 15 |
No. of Oxygen atom | 9 | No. of Arom Bond | 16 |
nHA | 10 | APOL | 91.1997 |
nHD | 1 | BPOL | 56.2963 |
QED | 0.374 |
Synth | 4.342 |
Natural Product Likeliness | 0.933 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.008 |
HIA | 0.009 |
CACO-2 | -5.012 |
MDCK | 0.0000447 |
BBB | 0.929 |
PPB | 0.869875 |
VDSS | 0.995 |
FU | 0.144603 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.084 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.63 |
CYP2d6-inh | 0.165 |
CYP2d6-sub | 0.905 |
CYP3a4-inh | 0.715 |
CYP3a4-sub | 0.927 |
CL | 8.463 |
T12 | 0.311 |
hERG | 0.634 |
Ames | 0.033 |
ROA | 0.799 |
SkinSen | 0.026 |
Carcinogencity | 0.024 |
EI | 0.008 |
Respiratory | 0.948 |
NR-Aromatase | 0.436 |
Antiviral | Yes |
Prediction | 0.969477 |