Chemoinformaics analysis of Lupinisolone B
Molecular Weight | 438.476 | nRot | 3 |
Heavy Atom Molecular Weight | 412.268 | nRig | 24 |
Exact Molecular Weight | 438.168 | nRing | 4 |
Solubility: LogS | -2.785 | nHRing | 2 |
Solubility: LogP | 5.489 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 64.7006 |
nHD | 4 | BPOL | 30.4234 |
QED | 0.453 |
Synth | 3.739 |
Natural Product Likeliness | 2.527 |
NR-PPAR-gamma | 0.983 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.281 |
Pgp-sub | 0.986 |
HIA | 0.08 |
CACO-2 | -4.949 |
MDCK | 0.0000106 |
BBB | 0.004 |
PPB | 0.964863 |
VDSS | 0.507 |
FU | 0.0373464 |
CYP1A2-inh | 0.285 |
CYP1A2-sub | 0.313 |
CYP2c19-inh | 0.294 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.666 |
CYP2c9-sub | 0.764 |
CYP2d6-inh | 0.437 |
CYP2d6-sub | 0.239 |
CYP3a4-inh | 0.115 |
CYP3a4-sub | 0.12 |
CL | 5.677 |
T12 | 0.196 |
hERG | 0.017 |
Ames | 0.015 |
ROA | 0.585 |
SkinSen | 0.779 |
Carcinogencity | 0.22 |
EI | 0.043 |
Respiratory | 0.172 |
NR-Aromatase | 0.895 |
Antiviral | Yes |
Prediction | 0.730344 |