Chemoinformaics analysis of Protobassic acid
Molecular Weight | 504.708 | nRot | 2 |
Heavy Atom Molecular Weight | 456.324 | nRig | 5 |
Exact Molecular Weight | 504.345 | nRing | 5 |
Solubility: LogS | -7.313 | nHRing | 0 |
Solubility: LogP | 8.867 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 86.9181 |
nHD | 5 | BPOL | 49.0219 |
QED | 0.309 |
Synth | 2.053 |
Natural Product Likeliness | -0.606 |
NR-PPAR-gamma | 0.783 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.955 |
MDCK | 0.00000696 |
BBB | 0.154 |
PPB | 0.996123 |
VDSS | 4.058 |
FU | 0.0122686 |
CYP1A2-inh | 0.354 |
CYP1A2-sub | 0.195 |
CYP2c19-inh | 0.442 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.106 |
CYP2c9-sub | 0.944 |
CYP2d6-inh | 0.512 |
CYP2d6-sub | 0.316 |
CYP3a4-inh | 0.303 |
CYP3a4-sub | 0.136 |
CL | 4.734 |
T12 | 0.021 |
hERG | 0.197 |
Ames | 0.005 |
ROA | 0.019 |
SkinSen | 0.943 |
Carcinogencity | 0.024 |
EI | 0.97 |
Respiratory | 0.05 |
NR-Aromatase | 0.127 |
Antiviral | Yes |
Prediction | 0.594044 |