Chemoinformaics analysis of Metasequirin B
Molecular Weight | 332.308 | nRot | 0 |
Heavy Atom Molecular Weight | 316.18 | nRig | 21 |
Exact Molecular Weight | 332.09 | nRing | 4 |
Solubility: LogS | -3.405 | nHRing | 1 |
Solubility: LogP | 0.554 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 44.6727 |
nHD | 6 | BPOL | 17.7873 |
QED | 0.398 |
Synth | 4.196 |
Natural Product Likeliness | 1.392 |
NR-PPAR-gamma | 0.077 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.196 |
HIA | 0.429 |
CACO-2 | -5.716 |
MDCK | 0.00000476 |
BBB | 0.086 |
PPB | 0.838049 |
VDSS | 0.647 |
FU | 0.152988 |
CYP1A2-inh | 0.117 |
CYP1A2-sub | 0.082 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.091 |
CYP2c9-sub | 0.268 |
CYP2d6-inh | 0.058 |
CYP2d6-sub | 0.184 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.065 |
CL | 13.536 |
T12 | 0.79 |
hERG | 0.144 |
Ames | 0.63 |
ROA | 0.055 |
SkinSen | 0.95 |
Carcinogencity | 0.047 |
EI | 0.887 |
Respiratory | 0.192 |
NR-Aromatase | 0.805 |
Antiviral | Yes |
Prediction | 0.762274 |