Chemoinformaics analysis of Sprengerinin C
Molecular Weight | 855.028 | nRot | 7 |
Heavy Atom Molecular Weight | 784.468 | nRig | 48 |
Exact Molecular Weight | 854.466 | nRing | 9 |
Solubility: LogS | -3.868 | nHRing | 5 |
Solubility: LogP | 2.716 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 130 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 44 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 132.988 |
nHD | 8 | BPOL | 84.1125 |
QED | 0.166 |
Synth | 6.65 |
Natural Product Likeliness | 2.719 |
NR-PPAR-gamma | 0.195 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.482 |
Pgp-sub | 0.985 |
HIA | 0.954 |
CACO-2 | -5.993 |
MDCK | 0.000102277 |
BBB | 0.019 |
PPB | 0.744727 |
VDSS | 0.116 |
FU | 0.0939185 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.882 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.141 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.003 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.032 |
CL | 0.778 |
T12 | 0.66 |
hERG | 0.965 |
Ames | 0.18 |
ROA | 0.188 |
SkinSen | 0.942 |
Carcinogencity | 0.381 |
EI | 0.01 |
Respiratory | 0.984 |
NR-Aromatase | 0.588 |
Antiviral | Yes |
Prediction | 0.852533 |