Chemoinformaics analysis of HELIOSUPINE
Molecular Weight | 397.468 | nRot | 7 |
Heavy Atom Molecular Weight | 366.22 | nRig | 12 |
Exact Molecular Weight | 397.21 | nRing | 2 |
Solubility: LogS | -1.624 | nHRing | 2 |
Solubility: LogP | 1.37 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 60.7846 |
nHD | 3 | BPOL | 38.0174 |
QED | 0.319 |
Synth | 4.582 |
Natural Product Likeliness | 2.235 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.014 |
HIA | 0.69 |
CACO-2 | -4.996 |
MDCK | 0.0000752 |
BBB | 0.435 |
PPB | 0.289421 |
VDSS | 0.95 |
FU | 0.593956 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.079 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.69 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.126 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.175 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.383 |
CL | 3.496 |
T12 | 0.68 |
hERG | 0.011 |
Ames | 0.132 |
ROA | 0.708 |
SkinSen | 0.044 |
Carcinogencity | 0.965 |
EI | 0.008 |
Respiratory | 0.94 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.635222 |