Chemoinformaics analysis of Chasmanthinine
Molecular Weight | 639.786 | nRot | 10 |
Heavy Atom Molecular Weight | 590.394 | nRig | 33 |
Exact Molecular Weight | 639.341 | nRing | 7 |
Solubility: LogS | -4.279 | nHRing | 1 |
Solubility: LogP | 2.537 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 49 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 101.111 |
nHD | 1 | BPOL | 63.0191 |
QED | 0.303 |
Synth | 7.173 |
Natural Product Likeliness | 2.946 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.983 |
Pgp-sub | 0.999 |
HIA | 0.263 |
CACO-2 | -5.369 |
MDCK | 0.0000531 |
BBB | 0.065 |
PPB | 0.283463 |
VDSS | 1.189 |
FU | 0.487672 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.956 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.619 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0.365 |
CYP2d6-sub | 0.167 |
CYP3a4-inh | 0.816 |
CYP3a4-sub | 0.518 |
CL | 5.392 |
T12 | 0.219 |
hERG | 0.949 |
Ames | 0.012 |
ROA | 0.62 |
SkinSen | 0.193 |
Carcinogencity | 0.018 |
EI | 0.007 |
Respiratory | 0.973 |
NR-Aromatase | 0.477 |
Antiviral | Yes |
Prediction | 0.879899 |