Chemoinformaics analysis of Acetylpterosin C
Molecular Weight | 276.332 | nRot | 3 |
Heavy Atom Molecular Weight | 256.172 | nRig | 12 |
Exact Molecular Weight | 276.136 | nRing | 2 |
Solubility: LogS | -2.851 | nHRing | 0 |
Solubility: LogP | 2.033 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 43.2639 |
nHD | 1 | BPOL | 23.5361 |
QED | 0.86 |
Synth | 3.482 |
Natural Product Likeliness | 1.965 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.086 |
HIA | 0.007 |
CACO-2 | -4.596 |
MDCK | 0.000021 |
BBB | 0.898 |
PPB | 0.758543 |
VDSS | 0.959 |
FU | 0.306779 |
CYP1A2-inh | 0.536 |
CYP1A2-sub | 0.518 |
CYP2c19-inh | 0.123 |
CYP2c19-sub | 0.787 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.702 |
CYP2d6-inh | 0.138 |
CYP2d6-sub | 0.344 |
CYP3a4-inh | 0.162 |
CYP3a4-sub | 0.532 |
CL | 1.763 |
T12 | 0.22 |
hERG | 0.01 |
Ames | 0.211 |
ROA | 0.069 |
SkinSen | 0.102 |
Carcinogencity | 0.066 |
EI | 0.044 |
Respiratory | 0.292 |
NR-Aromatase | 0.032 |
Antiviral | No |
Prediction | 0.583566 |