Chemoinformaics analysis of SPICIGERINE
Molecular Weight | 313.482 | nRot | 12 |
Heavy Atom Molecular Weight | 278.202 | nRig | 7 |
Exact Molecular Weight | 313.262 | nRing | 1 |
Solubility: LogS | -2.997 | nHRing | 1 |
Solubility: LogP | 2.241 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 56.9038 |
nHD | 3 | BPOL | 36.5502 |
QED | 0.478 |
Synth | 3.37 |
Natural Product Likeliness | 1.807 |
NR-PPAR-gamma | 0.257 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.28 |
Pgp-sub | 0.014 |
HIA | 0.437 |
CACO-2 | -5.285 |
MDCK | 0.0000375 |
BBB | 0.252 |
PPB | 0.852513 |
VDSS | 0.632 |
FU | 0.108396 |
CYP1A2-inh | 0.076 |
CYP1A2-sub | 0.604 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.129 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.896 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.623 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.043 |
CL | 2.133 |
T12 | 0.59 |
hERG | 0.057 |
Ames | 0.007 |
ROA | 0.059 |
SkinSen | 0.722 |
Carcinogencity | 0.06 |
EI | 0.013 |
Respiratory | 0.945 |
NR-Aromatase | 0.081 |
Antiviral | Yes |
Prediction | 0.613706 |