Chemoinformaics analysis of OLEANOGLYCOTOXIN-A
Molecular Weight | 943.134 | nRot | 10 |
Heavy Atom Molecular Weight | 864.51 | nRig | 45 |
Exact Molecular Weight | 942.519 | nRing | 8 |
Solubility: LogS | -2.842 | nHRing | 3 |
Solubility: LogP | 2.173 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 144 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 146.606 |
nHD | 11 | BPOL | 89.5341 |
QED | 0.106 |
Synth | 6.239 |
Natural Product Likeliness | 2.336 |
NR-PPAR-gamma | 0.827 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.315 |
Pgp-sub | 0.002 |
HIA | 0.989 |
CACO-2 | -6.042 |
MDCK | 0.00017365 |
BBB | 0.102 |
PPB | 0.8263 |
VDSS | 0.2 |
FU | 0.12108 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.145 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.077 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.011 |
CL | 0.741 |
T12 | 0.027 |
hERG | 0.001 |
Ames | 0.092 |
ROA | 0.213 |
SkinSen | 0.001 |
Carcinogencity | 0.013 |
EI | 0.002 |
Respiratory | 0.137 |
NR-Aromatase | 0.863 |
Antiviral | Yes |
Prediction | 0.851955 |