Chemoinformaics analysis of Pulchellon
Molecular Weight | 210.273 | nRot | 0 |
Heavy Atom Molecular Weight | 192.129 | nRig | 13 |
Exact Molecular Weight | 210.126 | nRing | 3 |
Solubility: LogS | -2.22 | nHRing | 0 |
Solubility: LogP | 0.678 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 34.4483 |
nHD | 2 | BPOL | 18.9257 |
QED | 0.62 |
Synth | 5.818 |
Natural Product Likeliness | 2.59 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.404 |
HIA | 0.009 |
CACO-2 | -4.796 |
MDCK | 0.0000126 |
BBB | 0.984 |
PPB | 0.381411 |
VDSS | 0.777 |
FU | 0.690413 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.552 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.806 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.539 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.245 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.2 |
CL | 5.232 |
T12 | 0.719 |
hERG | 0.032 |
Ames | 0.042 |
ROA | 0.546 |
SkinSen | 0.117 |
Carcinogencity | 0.103 |
EI | 0.306 |
Respiratory | 0.519 |
NR-Aromatase | 0.075 |
Antiviral | Yes |
Prediction | 0.690445 |