Chemoinformaics analysis of Clausine-H
Molecular Weight | 285.299 | nRot | 3 |
Heavy Atom Molecular Weight | 270.179 | nRig | 16 |
Exact Molecular Weight | 285.1 | nRing | 3 |
Solubility: LogS | -5.509 | nHRing | 1 |
Solubility: LogP | 3.434 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 41.0299 |
nHD | 1 | BPOL | 21.6941 |
QED | 0.751 |
Synth | 2.032 |
Natural Product Likeliness | 0.016 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.772 |
Pgp-sub | 0.007 |
HIA | 0.006 |
CACO-2 | -4.976 |
MDCK | 0.0000238 |
BBB | 0.628 |
PPB | 0.871613 |
VDSS | 0.74 |
FU | 0.111728 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.981 |
CYP2c19-inh | 0.825 |
CYP2c19-sub | 0.668 |
CYP2c9-inh | 0.511 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.56 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.748 |
CYP3a4-sub | 0.234 |
CL | 7.777 |
T12 | 0.459 |
hERG | 0.072 |
Ames | 0.799 |
ROA | 0.329 |
SkinSen | 0.498 |
Carcinogencity | 0.082 |
EI | 0.761 |
Respiratory | 0.886 |
NR-Aromatase | 0.42 |
Antiviral | Yes |
Prediction | 0.749587 |