Chemoinformaics analysis of Spirasine I
Molecular Weight | 355.478 | nRot | 0 |
Heavy Atom Molecular Weight | 326.246 | nRig | 29 |
Exact Molecular Weight | 355.215 | nRing | 8 |
Solubility: LogS | -4.335 | nHRing | 2 |
Solubility: LogP | 2.137 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 6 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 59.583 |
nHD | 1 | BPOL | 33.407 |
QED | 0.679 |
Synth | 7.476 |
Natural Product Likeliness | 2.535 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.977 |
HIA | 0.008 |
CACO-2 | -5.174 |
MDCK | 0.0000359 |
BBB | 0.923 |
PPB | 0.336114 |
VDSS | 2.052 |
FU | 0.588838 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.879 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.885 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.053 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.532 |
CYP3a4-inh | 0.794 |
CYP3a4-sub | 0.554 |
CL | 8.642 |
T12 | 0.547 |
hERG | 0.04 |
Ames | 0.028 |
ROA | 0.972 |
SkinSen | 0.194 |
Carcinogencity | 0.701 |
EI | 0.012 |
Respiratory | 0.964 |
NR-Aromatase | 0.838 |
Antiviral | Yes |
Prediction | 0.714355 |