Chemoinformaics analysis of 21-Oxogelsemine
Molecular Weight | 336.391 | nRot | 1 |
Heavy Atom Molecular Weight | 316.231 | nRig | 1 |
Exact Molecular Weight | 336.147 | nRing | 6 |
Solubility: LogS | -2.511 | nHRing | 3 |
Solubility: LogP | 3.278 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 51.3419 |
nHD | 1 | BPOL | 25.8161 |
QED | 0.517 |
Synth | 1.807 |
Natural Product Likeliness | 0.934 |
NR-PPAR-gamma | 0.911 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.681 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.428 |
MDCK | 0.0000174 |
BBB | 0.997 |
PPB | 0.855473 |
VDSS | 0.791 |
FU | 0.136361 |
CYP1A2-inh | 0.833 |
CYP1A2-sub | 0.86 |
CYP2c19-inh | 0.31 |
CYP2c19-sub | 0.48 |
CYP2c9-inh | 0.277 |
CYP2c9-sub | 0.909 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.606 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.12 |
CL | 8.254 |
T12 | 0.869 |
hERG | 0.041 |
Ames | 0.013 |
ROA | 0.068 |
SkinSen | 0.262 |
Carcinogencity | 0.047 |
EI | 0.979 |
Respiratory | 0.505 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.642502 |