Chemoinformaics analysis of Pterocarpdiolone
Molecular Weight | 254.37 | nRot | 1 |
Heavy Atom Molecular Weight | 228.162 | nRig | 12 |
Exact Molecular Weight | 254.188 | nRing | 2 |
Solubility: LogS | -1.538 | nHRing | 0 |
Solubility: LogP | 1.631 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 44.7926 |
nHD | 2 | BPOL | 26.9514 |
QED | 0.755 |
Synth | 4.323 |
Natural Product Likeliness | 2.636 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.003 |
HIA | 0.007 |
CACO-2 | -4.771 |
MDCK | 0.0000144 |
BBB | 0.889 |
PPB | 0.545608 |
VDSS | 0.701 |
FU | 0.461934 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.304 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.829 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.21 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.124 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.24 |
CL | 5.386 |
T12 | 0.748 |
hERG | 0.014 |
Ames | 0.004 |
ROA | 0.007 |
SkinSen | 0.229 |
Carcinogencity | 0.045 |
EI | 0.869 |
Respiratory | 0.023 |
NR-Aromatase | 0.049 |
Antiviral | Yes |
Prediction | 0.89282 |