Chemoinformaics analysis of Clauraila A
Molecular Weight | 255.273 | nRot | 3 |
Heavy Atom Molecular Weight | 242.169 | nRig | 16 |
Exact Molecular Weight | 255.09 | nRing | 3 |
Solubility: LogS | -4.953 | nHRing | 1 |
Solubility: LogP | 3.203 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 37.2243 |
nHD | 1 | BPOL | 17.9517 |
QED | 0.731 |
Synth | 2.205 |
Natural Product Likeliness | 0.445 |
NR-PPAR-gamma | 0.126 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.029 |
HIA | 0.01 |
CACO-2 | -4.958 |
MDCK | 0.0000097 |
BBB | 0.535 |
PPB | 0.906886 |
VDSS | 0.795 |
FU | 0.0603802 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.972 |
CYP2c19-inh | 0.651 |
CYP2c19-sub | 0.415 |
CYP2c9-inh | 0.317 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.649 |
CYP2d6-sub | 0.893 |
CYP3a4-inh | 0.776 |
CYP3a4-sub | 0.271 |
CL | 6.095 |
T12 | 0.457 |
hERG | 0.038 |
Ames | 0.718 |
ROA | 0.074 |
SkinSen | 0.761 |
Carcinogencity | 0.096 |
EI | 0.973 |
Respiratory | 0.97 |
NR-Aromatase | 0.258 |
Antiviral | Yes |
Prediction | 0.684976 |