Chemoinformaics analysis of Malaccol
Molecular Weight | 368.341 | nRot | 2 |
Heavy Atom Molecular Weight | 352.213 | nRig | 26 |
Exact Molecular Weight | 368.09 | nRing | 5 |
Solubility: LogS | -4.811 | nHRing | 3 |
Solubility: LogP | 3.938 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 7 | No. of Arom Bond | 16 |
nHA | 7 | APOL | 49.6827 |
nHD | 1 | BPOL | 25.5993 |
QED | 0.743 |
Synth | 3.574 |
Natural Product Likeliness | 1.91 |
NR-PPAR-gamma | 0.591 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.05 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -4.875 |
MDCK | 0.0000356 |
BBB | 0.022 |
PPB | 0.970151 |
VDSS | 0.522 |
FU | 0.0615732 |
CYP1A2-inh | 0.546 |
CYP1A2-sub | 0.894 |
CYP2c19-inh | 0.892 |
CYP2c19-sub | 0.708 |
CYP2c9-inh | 0.87 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.851 |
CYP2d6-sub | 0.872 |
CYP3a4-inh | 0.876 |
CYP3a4-sub | 0.393 |
CL | 8.615 |
T12 | 0.137 |
hERG | 0.063 |
Ames | 0.066 |
ROA | 0.831 |
SkinSen | 0.517 |
Carcinogencity | 0.219 |
EI | 0.437 |
Respiratory | 0.437 |
NR-Aromatase | 0.649 |
Antiviral | Yes |
Prediction | 0.787446 |