Chemoinformaics analysis of RHYNCHOPHYLLINE-N-OXIDE
Molecular Weight | 400.475 | nRot | 4 |
Heavy Atom Molecular Weight | 372.251 | nRig | 23 |
Exact Molecular Weight | 400.2 | nRing | 4 |
Solubility: LogS | -1.501 | nHRing | 3 |
Solubility: LogP | 1.823 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 61.6202 |
nHD | 1 | BPOL | 35.8758 |
QED | 0.276 |
Synth | 5.249 |
Natural Product Likeliness | 2.203 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.018 |
Pgp-sub | 0.998 |
HIA | 0.971 |
CACO-2 | -5.336 |
MDCK | 0.000059 |
BBB | 0.429 |
PPB | 0.209927 |
VDSS | 1.303 |
FU | 0.694319 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.644 |
CYP2c19-inh | 0.112 |
CYP2c19-sub | 0.892 |
CYP2c9-inh | 0.051 |
CYP2c9-sub | 0.391 |
CYP2d6-inh | 0.106 |
CYP2d6-sub | 0.436 |
CYP3a4-inh | 0.622 |
CYP3a4-sub | 0.925 |
CL | 12.388 |
T12 | 0.928 |
hERG | 0.024 |
Ames | 0.017 |
ROA | 0.859 |
SkinSen | 0.17 |
Carcinogencity | 0.927 |
EI | 0.011 |
Respiratory | 0.855 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.538923 |