Chemoinformaics analysis of Clauraila C
Molecular Weight | 307.349 | nRot | 1 |
Heavy Atom Molecular Weight | 290.213 | nRig | 21 |
Exact Molecular Weight | 307.121 | nRing | 4 |
Solubility: LogS | -4.339 | nHRing | 2 |
Solubility: LogP | 4.897 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 3 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 46.5715 |
nHD | 1 | BPOL | 21.9645 |
QED | 0.682 |
Synth | 2.62 |
Natural Product Likeliness | 1.385 |
NR-PPAR-gamma | 0.87 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.944 |
MDCK | 0.0000179 |
BBB | 0.252 |
PPB | 0.973231 |
VDSS | 0.395 |
FU | 0.0236323 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.792 |
CYP2c19-inh | 0.937 |
CYP2c19-sub | 0.176 |
CYP2c9-inh | 0.879 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.916 |
CYP2d6-sub | 0.877 |
CYP3a4-inh | 0.808 |
CYP3a4-sub | 0.199 |
CL | 3.827 |
T12 | 0.317 |
hERG | 0.402 |
Ames | 0.711 |
ROA | 0.847 |
SkinSen | 0.877 |
Carcinogencity | 0.928 |
EI | 0.35 |
Respiratory | 0.973 |
NR-Aromatase | 0.517 |
Antiviral | Yes |
Prediction | 0.782439 |