Chemoinformaics analysis of Malabathrins A
Molecular Weight | 1361.01 | nRot | 7 |
Heavy Atom Molecular Weight | 1316.66 | nRig | 78 |
Exact Molecular Weight | 1360.17 | nRing | 13 |
Solubility: LogS | -2.027 | nHRing | 5 |
Solubility: LogP | 3.035 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 8 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 142 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 98 | No. of Aromatic Carbocycles | 8 |
nHetero | 35 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 63 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 48 |
No. of Oxygen atom | 35 | No. of Arom Bond | 48 |
nHA | 35 | APOL | 162.619 |
nHD | 22 | BPOL | 61.5011 |
QED | 0.06 |
Synth | 7.773 |
Natural Product Likeliness | 1.078 |
NR-PPAR-gamma | 0.021 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.179 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.643 |
MDCK | 0.00000166 |
BBB | 0 |
PPB | 0.986389 |
VDSS | -0.098 |
FU | 1.24016 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.002 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.009 |
CYP2c9-inh | 0.074 |
CYP2c9-sub | 0.008 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.043 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.007 |
CL | 10.853 |
T12 | 0.961 |
hERG | 0.002 |
Ames | 0.04 |
ROA | 0 |
SkinSen | 0.977 |
Carcinogencity | 0.002 |
EI | 0.962 |
Respiratory | 0 |
NR-Aromatase | 0.104 |
Antiviral | Yes |
Prediction | 0.706782 |