Chemoinformaics analysis of Sprengerinin A
Molecular Weight | 708.886 | nRot | 5 |
Heavy Atom Molecular Weight | 648.406 | nRig | 42 |
Exact Molecular Weight | 708.408 | nRing | 8 |
Solubility: LogS | -4.075 | nHRing | 4 |
Solubility: LogP | 3.16 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 60 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 38 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 113.092 |
nHD | 6 | BPOL | 70.6084 |
QED | 0.23 |
Synth | 6.187 |
Natural Product Likeliness | 2.921 |
NR-PPAR-gamma | 0.095 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.794 |
Pgp-sub | 0.967 |
HIA | 0.774 |
CACO-2 | -5.653 |
MDCK | 0.0000445 |
BBB | 0.016 |
PPB | 0.810238 |
VDSS | 0.305 |
FU | 0.0620514 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.891 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.249 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.005 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.072 |
CL | 1.236 |
T12 | 0.584 |
hERG | 0.972 |
Ames | 0.407 |
ROA | 0.112 |
SkinSen | 0.938 |
Carcinogencity | 0.46 |
EI | 0.011 |
Respiratory | 0.978 |
NR-Aromatase | 0.692 |
Antiviral | Yes |
Prediction | 0.862184 |