Chemoinformaics analysis of Sandwicensin
Molecular Weight | 338.403 | nRot | 3 |
Heavy Atom Molecular Weight | 316.227 | nRig | 21 |
Exact Molecular Weight | 338.152 | nRing | 4 |
Solubility: LogS | -3.996 | nHRing | 2 |
Solubility: LogP | 5.53 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 52.9474 |
nHD | 1 | BPOL | 27.2786 |
QED | 0.836 |
Synth | 3.545 |
Natural Product Likeliness | 2.487 |
NR-PPAR-gamma | 0.071 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.015 |
HIA | 0.007 |
CACO-2 | -4.708 |
MDCK | 0.0000151 |
BBB | 0.137 |
PPB | 0.968563 |
VDSS | 1.619 |
FU | 0.0319144 |
CYP1A2-inh | 0.666 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.965 |
CYP2c19-sub | 0.733 |
CYP2c9-inh | 0.91 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.744 |
CYP2d6-sub | 0.88 |
CYP3a4-inh | 0.718 |
CYP3a4-sub | 0.637 |
CL | 10.628 |
T12 | 0.201 |
hERG | 0.272 |
Ames | 0.776 |
ROA | 0.182 |
SkinSen | 0.758 |
Carcinogencity | 0.155 |
EI | 0.24 |
Respiratory | 0.75 |
NR-Aromatase | 0.77 |
Antiviral | Yes |
Prediction | 0.783961 |