Chemoinformaics analysis of Bombamalone D
Molecular Weight | 290.271 | nRot | 2 |
Heavy Atom Molecular Weight | 276.159 | nRig | 13 |
Exact Molecular Weight | 290.079 | nRing | 2 |
Solubility: LogS | -3.068 | nHRing | 0 |
Solubility: LogP | 3.703 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 39.1971 |
nHD | 3 | BPOL | 16.6489 |
QED | 0.428 |
Synth | 3.067 |
Natural Product Likeliness | 1.559 |
NR-PPAR-gamma | 0.6 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.022 |
CACO-2 | -5.649 |
MDCK | 0.0000043 |
BBB | 0.008 |
PPB | 0.957616 |
VDSS | 0.611 |
FU | 0.0766696 |
CYP1A2-inh | 0.149 |
CYP1A2-sub | 0.159 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.465 |
CYP2c9-sub | 0.085 |
CYP2d6-inh | 0.067 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.021 |
CL | 3.754 |
T12 | 0.916 |
hERG | 0.006 |
Ames | 0.346 |
ROA | 0.038 |
SkinSen | 0.818 |
Carcinogencity | 0.065 |
EI | 0.852 |
Respiratory | 0.334 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.772593 |