Chemoinformaics analysis of TUBEROSTEMOSPIRONINE
Molecular Weight | 253.298 | nRot | 0 |
Heavy Atom Molecular Weight | 234.146 | nRig | 18 |
Exact Molecular Weight | 253.131 | nRing | 3 |
Solubility: LogS | -1.434 | nHRing | 3 |
Solubility: LogP | 0.172 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 13 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 38.6871 |
nHD | 1 | BPOL | 24.2429 |
QED | 0.637 |
Synth | 4.658 |
Natural Product Likeliness | 2.232 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.05 |
Pgp-sub | 0.029 |
HIA | 0.035 |
CACO-2 | -4.844 |
MDCK | 0.0000534 |
BBB | 0.929 |
PPB | 0.288568 |
VDSS | 0.681 |
FU | 0.784049 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.503 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.776 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.403 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.16 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.174 |
CL | 8.912 |
T12 | 0.377 |
hERG | 0.02 |
Ames | 0.006 |
ROA | 0.124 |
SkinSen | 0.213 |
Carcinogencity | 0.048 |
EI | 0.013 |
Respiratory | 0.046 |
NR-Aromatase | 0.073 |
Antiviral | Yes |
Prediction | 0.860365 |