Chemoinformaics analysis of borapetoside D
Molecular Weight | 698.715 | nRot | 10 |
Heavy Atom Molecular Weight | 652.347 | nRig | 33 |
Exact Molecular Weight | 698.279 | nRing | 6 |
Solubility: LogS | -3.093 | nHRing | 4 |
Solubility: LogP | 0.338 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 33 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 16 | No. of Arom Bond | 5 |
nHA | 16 | APOL | 98.6145 |
nHD | 7 | BPOL | 60.0355 |
QED | 0.142 |
Synth | 6.49 |
Natural Product Likeliness | 2.462 |
NR-PPAR-gamma | 0.039 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.706 |
Pgp-sub | 0.996 |
HIA | 0.984 |
CACO-2 | -6.263 |
MDCK | 0.000174581 |
BBB | 0.1 |
PPB | 0.617051 |
VDSS | 0.527 |
FU | 0.193415 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.085 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.08 |
CL | 1.16 |
T12 | 0.797 |
hERG | 0.412 |
Ames | 0.072 |
ROA | 0.119 |
SkinSen | 0.126 |
Carcinogencity | 0.759 |
EI | 0.013 |
Respiratory | 0.95 |
NR-Aromatase | 0.568 |
Antiviral | Yes |
Prediction | 0.738358 |