Chemoinformaics analysis of spergulagenic acid a
Molecular Weight | 486.693 | nRot | 2 |
Heavy Atom Molecular Weight | 440.325 | nRig | 28 |
Exact Molecular Weight | 486.335 | nRing | 5 |
Solubility: LogS | -3.462 | nHRing | 0 |
Solubility: LogP | 4.734 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 84.7825 |
nHD | 3 | BPOL | 47.8835 |
QED | 0.398 |
Synth | 4.725 |
Natural Product Likeliness | 3.156 |
NR-PPAR-gamma | 0.926 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.764 |
MDCK | 0.00000658 |
BBB | 0.659 |
PPB | 0.91493 |
VDSS | 0.564 |
FU | 0.0924614 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.291 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.625 |
CYP2c9-inh | 0.076 |
CYP2c9-sub | 0.202 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.135 |
CYP3a4-sub | 0.11 |
CL | 1.248 |
T12 | 0.295 |
hERG | 0.004 |
Ames | 0.007 |
ROA | 0.72 |
SkinSen | 0.106 |
Carcinogencity | 0.27 |
EI | 0.33 |
Respiratory | 0.975 |
NR-Aromatase | 0.54 |
Antiviral | Yes |
Prediction | 0.631506 |