Chemoinformaics analysis of Pterosin H
Molecular Weight | 250.769 | nRot | 2 |
Heavy Atom Molecular Weight | 231.617 | nRig | 11 |
Exact Molecular Weight | 250.112 | nRing | 2 |
Solubility: LogS | -5.827 | nHRing | 0 |
Solubility: LogP | 4.404 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 40.7011 |
nHD | 0 | BPOL | 20.4389 |
QED | 0.729 |
Synth | 2.842 |
Natural Product Likeliness | 1.487 |
NR-PPAR-gamma | 0.118 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.535 |
Pgp-sub | 0.001 |
HIA | 0.014 |
CACO-2 | -4.692 |
MDCK | 0.0000192 |
BBB | 0.362 |
PPB | 0.972062 |
VDSS | 2.329 |
FU | 0.0316497 |
CYP1A2-inh | 0.734 |
CYP1A2-sub | 0.924 |
CYP2c19-inh | 0.681 |
CYP2c19-sub | 0.751 |
CYP2c9-inh | 0.335 |
CYP2c9-sub | 0.846 |
CYP2d6-inh | 0.31 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.186 |
CYP3a4-sub | 0.302 |
CL | 2.949 |
T12 | 0.147 |
hERG | 0.018 |
Ames | 0.38 |
ROA | 0.14 |
SkinSen | 0.101 |
Carcinogencity | 0.809 |
EI | 0.136 |
Respiratory | 0.933 |
NR-Aromatase | 0.771 |
Antiviral | Yes |
Prediction | 0.622484 |