Chemoinformaics analysis of OLEANDRIGENIN
Molecular Weight | 432.557 | nRot | 2 |
Heavy Atom Molecular Weight | 396.269 | nRig | 26 |
Exact Molecular Weight | 432.251 | nRing | 5 |
Solubility: LogS | -4.486 | nHRing | 1 |
Solubility: LogP | 3.056 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 70.5666 |
nHD | 2 | BPOL | 41.3235 |
QED | 0.608 |
Synth | 4.855 |
Natural Product Likeliness | 2.644 |
NR-PPAR-gamma | 0.592 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.169 |
Pgp-sub | 0.113 |
HIA | 0.747 |
CACO-2 | -4.938 |
MDCK | 0.0000251 |
BBB | 0.888 |
PPB | 0.940323 |
VDSS | 1.278 |
FU | 0.0750217 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.336 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.584 |
CYP2c9-inh | 0.173 |
CYP2c9-sub | 0.647 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.427 |
CYP3a4-inh | 0.184 |
CYP3a4-sub | 0.369 |
CL | 16.394 |
T12 | 0.151 |
hERG | 0.027 |
Ames | 0.015 |
ROA | 0.98 |
SkinSen | 0.105 |
Carcinogencity | 0.077 |
EI | 0.01 |
Respiratory | 0.702 |
NR-Aromatase | 0.504 |
Antiviral | Yes |
Prediction | 0.793826 |