Chemoinformaics analysis of Borapetol B
Molecular Weight | 390.432 | nRot | 2 |
Heavy Atom Molecular Weight | 364.224 | nRig | 24 |
Exact Molecular Weight | 390.168 | nRing | 4 |
Solubility: LogS | -3.614 | nHRing | 2 |
Solubility: LogP | 1.817 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 58.0206 |
nHD | 2 | BPOL | 33.0274 |
QED | 0.774 |
Synth | 4.824 |
Natural Product Likeliness | 2.778 |
NR-PPAR-gamma | 0.148 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.988 |
Pgp-sub | 0.9 |
HIA | 0.008 |
CACO-2 | -4.798 |
MDCK | 0.0000456 |
BBB | 0.705 |
PPB | 0.486429 |
VDSS | 0.646 |
FU | 0.632439 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.422 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.466 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.036 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.184 |
CYP3a4-inh | 0.334 |
CYP3a4-sub | 0.303 |
CL | 12.963 |
T12 | 0.501 |
hERG | 0.146 |
Ames | 0.011 |
ROA | 0.977 |
SkinSen | 0.139 |
Carcinogencity | 0.594 |
EI | 0.023 |
Respiratory | 0.982 |
NR-Aromatase | 0.178 |
Antiviral | No |
Prediction | 0.579614 |