Chemoinformaics analysis of 1,2-ANHYDRIDO-4,5-DIHYDO-NIVEUSIN-A
Molecular Weight | 378.421 | nRot | 3 |
Heavy Atom Molecular Weight | 352.213 | nRig | 19 |
Exact Molecular Weight | 378.168 | nRing | 2 |
Solubility: LogS | -1.331 | nHRing | 1 |
Solubility: LogP | 0.337 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 56.3506 |
nHD | 2 | BPOL | 32.1594 |
QED | 0.561 |
Synth | 5.211 |
Natural Product Likeliness | 3.317 |
NR-PPAR-gamma | 0.893 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.841 |
Pgp-sub | 0 |
HIA | 0.308 |
CACO-2 | -4.816 |
MDCK | 0.0000133 |
BBB | 0.688 |
PPB | 0.601042 |
VDSS | 0.453 |
FU | 0.234181 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.12 |
CYP2c19-inh | 0.115 |
CYP2c19-sub | 0.733 |
CYP2c9-inh | 0.124 |
CYP2c9-sub | 0.109 |
CYP2d6-inh | 0.074 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.846 |
CYP3a4-sub | 0.399 |
CL | 8.137 |
T12 | 0.772 |
hERG | 0.021 |
Ames | 0.011 |
ROA | 0.605 |
SkinSen | 0.758 |
Carcinogencity | 0.876 |
EI | 0.051 |
Respiratory | 0.765 |
NR-Aromatase | 0.624 |
Antiviral | Yes |
Prediction | 0.627474 |