Chemoinformaics analysis of 3-O-Acetylpinobanksin
Molecular Weight | 314.293 | nRot | 2 |
Heavy Atom Molecular Weight | 300.181 | nRig | 19 |
Exact Molecular Weight | 314.079 | nRing | 3 |
Solubility: LogS | -3.773 | nHRing | 1 |
Solubility: LogP | 2.568 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 42.5371 |
nHD | 2 | BPOL | 19.2529 |
QED | 0.827 |
Synth | 3.185 |
Natural Product Likeliness | 2.148 |
NR-PPAR-gamma | 0.317 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.271 |
Pgp-sub | 0 |
HIA | 0.023 |
CACO-2 | -5.266 |
MDCK | 0.0000135 |
BBB | 0.118 |
PPB | 0.924526 |
VDSS | 0.611 |
FU | 0.0739671 |
CYP1A2-inh | 0.687 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.457 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.712 |
CYP2c9-sub | 0.866 |
CYP2d6-inh | 0.9 |
CYP2d6-sub | 0.24 |
CYP3a4-inh | 0.83 |
CYP3a4-sub | 0.145 |
CL | 1.367 |
T12 | 0.693 |
hERG | 0.043 |
Ames | 0.315 |
ROA | 0.301 |
SkinSen | 0.156 |
Carcinogencity | 0.424 |
EI | 0.697 |
Respiratory | 0.054 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.801743 |