Chemoinformaics analysis of Malabathrin D
Molecular Weight | 2055.43 | nRot | 14 |
Heavy Atom Molecular Weight | 1992.93 | nRig | 111 |
Exact Molecular Weight | 2054.2 | nRing | 16 |
Solubility: LogS | -1.836 | nHRing | 5 |
Solubility: LogP | 3.359 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 11 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 209 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 147 | No. of Aromatic Carbocycles | 11 |
nHetero | 57 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 90 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 66 |
No. of Oxygen atom | 57 | No. of Arom Bond | 66 |
nHA | 57 | APOL | 237.355 |
nHD | 31 | BPOL | 97.7868 |
QED | 0.04 |
Synth | 7.996 |
Natural Product Likeliness | 0.623 |
NR-PPAR-gamma | 0.001 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.144 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -8.101 |
MDCK | 0.00000351 |
BBB | 0 |
PPB | 1.046 |
VDSS | -0.558 |
FU | 14.572 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.002 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.008 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 10.171 |
T12 | 0.989 |
hERG | 0 |
Ames | 0.016 |
ROA | 0 |
SkinSen | 0.981 |
Carcinogencity | 0.001 |
EI | 0.981 |
Respiratory | 0 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.729289 |