Chemoinformaics analysis of Nocturnoside A
Molecular Weight | 1211.31 | nRot | 13 |
Heavy Atom Molecular Weight | 1120.59 | nRig | 60 |
Exact Molecular Weight | 1210.56 | nRing | 11 |
Solubility: LogS | -0.286 | nHRing | 7 |
Solubility: LogP | -2.656 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 174 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 84 | No. of Aromatic Carbocycles | 0 |
nHetero | 28 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 90 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 56 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 28 | No. of Arom Bond | 0 |
nHA | 28 | APOL | 175.987 |
nHD | 17 | BPOL | 109.385 |
QED | 0.076 |
Synth | 7.874 |
Natural Product Likeliness | 1.827 |
NR-PPAR-gamma | 0.169 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.166 |
HIA | 1 |
CACO-2 | -6.434 |
MDCK | 0.00166454 |
BBB | 0.182 |
PPB | 0.276192 |
VDSS | -0.645 |
FU | 0.159325 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.028 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.001 |
CL | 0.05 |
T12 | 0.029 |
hERG | 0.018 |
Ames | 0.037 |
ROA | 0.995 |
SkinSen | 0 |
Carcinogencity | 0.025 |
EI | 0.001 |
Respiratory | 0.018 |
NR-Aromatase | 0.671 |
Antiviral | Yes |
Prediction | 0.790891 |