Chemoinformaics analysis of Clauraila D
Molecular Weight | 293.322 | nRot | 1 |
Heavy Atom Molecular Weight | 278.202 | nRig | 21 |
Exact Molecular Weight | 293.105 | nRing | 4 |
Solubility: LogS | -4.341 | nHRing | 2 |
Solubility: LogP | 4.502 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | 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 | 18 | 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 | 43.5679 |
nHD | 2 | BPOL | 18.2221 |
QED | 0.666 |
Synth | 3.041 |
Natural Product Likeliness | 2.098 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.015 |
CACO-2 | -5.025 |
MDCK | 0.0000165 |
BBB | 0.282 |
PPB | 0.981632 |
VDSS | 0.429 |
FU | 0.0148859 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.273 |
CYP2c19-inh | 0.728 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0.756 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.887 |
CYP2d6-sub | 0.816 |
CYP3a4-inh | 0.702 |
CYP3a4-sub | 0.144 |
CL | 2.554 |
T12 | 0.298 |
hERG | 0.219 |
Ames | 0.844 |
ROA | 0.826 |
SkinSen | 0.909 |
Carcinogencity | 0.907 |
EI | 0.952 |
Respiratory | 0.971 |
NR-Aromatase | 0.65 |
Antiviral | Yes |
Prediction | 0.682626 |