Chemoinformaics analysis of MALABARICONE-C
Molecular Weight | 358.434 | nRot | 10 |
Heavy Atom Molecular Weight | 332.226 | nRig | 13 |
Exact Molecular Weight | 358.178 | nRing | 2 |
Solubility: LogS | -3.37 | nHRing | 0 |
Solubility: LogP | 5.441 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 56.4166 |
nHD | 4 | BPOL | 26.9514 |
QED | 0.281 |
Synth | 2.27 |
Natural Product Likeliness | 0.665 |
NR-PPAR-gamma | 0.983 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.001 |
HIA | 0.145 |
CACO-2 | -5.004 |
MDCK | 0.0000187 |
BBB | 0.022 |
PPB | 0.993306 |
VDSS | 0.622 |
FU | 0.00722705 |
CYP1A2-inh | 0.927 |
CYP1A2-sub | 0.187 |
CYP2c19-inh | 0.928 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.637 |
CYP2c9-sub | 0.934 |
CYP2d6-inh | 0.917 |
CYP2d6-sub | 0.753 |
CYP3a4-inh | 0.286 |
CYP3a4-sub | 0.142 |
CL | 10.45 |
T12 | 0.865 |
hERG | 0.021 |
Ames | 0.749 |
ROA | 0.282 |
SkinSen | 0.963 |
Carcinogencity | 0.213 |
EI | 0.966 |
Respiratory | 0.075 |
NR-Aromatase | 0.839 |
Antiviral | Yes |
Prediction | 0.678681 |