Chemoinformaics analysis of Serratumin A
Molecular Weight | 342.344 | nRot | 6 |
Heavy Atom Molecular Weight | 320.168 | nRig | 14 |
Exact Molecular Weight | 342.131 | nRing | 2 |
Solubility: LogS | -1.545 | nHRing | 2 |
Solubility: LogP | 0.331 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 47.8054 |
nHD | 4 | BPOL | 27.2786 |
QED | 0.463 |
Synth | 5.374 |
Natural Product Likeliness | 2.327 |
NR-PPAR-gamma | 0.132 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.032 |
HIA | 0.035 |
CACO-2 | -5.931 |
MDCK | 0.00144971 |
BBB | 0.395 |
PPB | 0.278962 |
VDSS | 0.404 |
FU | 0.721011 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.113 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.015 |
CL | 1.592 |
T12 | 0.543 |
hERG | 0.009 |
Ames | 0.786 |
ROA | 0.313 |
SkinSen | 0.163 |
Carcinogencity | 0.05 |
EI | 0.008 |
Respiratory | 0.848 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.828551 |