Chemoinformaics analysis of BETA-SOLAMARINE
Molecular Weight | 868.071 | nRot | 7 |
Heavy Atom Molecular Weight | 794.487 | nRig | 48 |
Exact Molecular Weight | 867.498 | nRing | 9 |
Solubility: LogS | -2.911 | nHRing | 5 |
Solubility: LogP | 2.217 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 134 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 73 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 45 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 136.956 |
nHD | 9 | BPOL | 85.9561 |
QED | 0.161 |
Synth | 6.751 |
Natural Product Likeliness | 2.384 |
NR-PPAR-gamma | 0.009 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.011 |
HIA | 0.984 |
CACO-2 | -5.764 |
MDCK | 0.000121815 |
BBB | 0.039 |
PPB | 0.697366 |
VDSS | 0.188 |
FU | 0.11264 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.672 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.059 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.165 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.059 |
CL | 0.454 |
T12 | 0.025 |
hERG | 0.487 |
Ames | 0.107 |
ROA | 0.542 |
SkinSen | 0.002 |
Carcinogencity | 0.064 |
EI | 0.001 |
Respiratory | 0.937 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.852533 |