Chemoinformaics analysis of
Clauraila B
Molecular Weight | 279.339 | nRot | 0 |
Heavy Atom Molecular Weight | 262.203 | nRig | 20 |
Exact Molecular Weight | 279.126 | nRing | 4 |
Solubility: LogS | -3.481 | nHRing | 2 |
Solubility: LogP | 5.404 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | 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 | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 44.0995 |
nHD | 2 | BPOL | 19.3605 |
QED | 0.635 |
Synth | 2.893 |
Natural Product Likeliness | 2.291 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.04 |
Pgp-sub | 0.002 |
HIA | 0.177 |
CACO-2 | -5.072 |
MDCK | 0.0000179 |
BBB | 0.18 |
PPB | 0.989587 |
VDSS | 0.712 |
FU | 0.00836816 |
CYP1A2-inh | 0.983 |
CYP1A2-sub | 0.841 |
CYP2c19-inh | 0.806 |
CYP2c19-sub | 0.253 |
CYP2c9-inh | 0.843 |
CYP2c9-sub | 0.877 |
CYP2d6-inh | 0.915 |
CYP2d6-sub | 0.804 |
CYP3a4-inh | 0.502 |
CYP3a4-sub | 0.263 |
CL | 4.163 |
T12 | 0.236 |
hERG | 0.023 |
Ames | 0.255 |
ROA | 0.989 |
SkinSen | 0.771 |
Carcinogencity | 0.867 |
EI | 0.719 |
Respiratory | 0.978 |
NR-Aromatase | 0.88 |
Antiviral | Yes |
Prediction | 0.596384 |