Chemoinformaics analysis of Metasequirin A
Molecular Weight | 318.325 | nRot | 3 |
Heavy Atom Molecular Weight | 300.181 | nRig | 17 |
Exact Molecular Weight | 318.11 | nRing | 3 |
Solubility: LogS | -2.384 | nHRing | 1 |
Solubility: LogP | 0.975 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | 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 | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 45.2043 |
nHD | 5 | BPOL | 19.7937 |
QED | 0.547 |
Synth | 3.74 |
Natural Product Likeliness | 1.427 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.222 |
HIA | 0.243 |
CACO-2 | -5.205 |
MDCK | 0.00000662 |
BBB | 0.112 |
PPB | 0.839337 |
VDSS | 1.162 |
FU | 0.249022 |
CYP1A2-inh | 0.067 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.084 |
CYP2c9-sub | 0.822 |
CYP2d6-inh | 0.185 |
CYP2d6-sub | 0.432 |
CYP3a4-inh | 0.296 |
CYP3a4-sub | 0.253 |
CL | 13.584 |
T12 | 0.792 |
hERG | 0.046 |
Ames | 0.338 |
ROA | 0.572 |
SkinSen | 0.931 |
Carcinogencity | 0.327 |
EI | 0.884 |
Respiratory | 0.133 |
NR-Aromatase | 0.308 |
Antiviral | Yes |
Prediction | 0.62358 |