Chemoinformaics analysis of Gelsemine
Molecular Weight | 322.408 | nRot | 1 |
Heavy Atom Molecular Weight | 300.232 | nRig | 27 |
Exact Molecular Weight | 322.168 | nRing | 6 |
Solubility: LogS | -3.506 | nHRing | 3 |
Solubility: LogP | 1.822 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | 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 | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 51.8734 |
nHD | 1 | BPOL | 26.9546 |
QED | 0.805 |
Synth | 6.488 |
Natural Product Likeliness | 2.46 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.082 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -5.009 |
MDCK | 0.0000638 |
BBB | 0.99 |
PPB | 0.508373 |
VDSS | 1.256 |
FU | 0.53125 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.873 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.962 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.199 |
CYP2d6-inh | 0.245 |
CYP2d6-sub | 0.872 |
CYP3a4-inh | 0.442 |
CYP3a4-sub | 0.914 |
CL | 12.822 |
T12 | 0.096 |
hERG | 0.11 |
Ames | 0.032 |
ROA | 0.67 |
SkinSen | 0.066 |
Carcinogencity | 0.34 |
EI | 0.01 |
Respiratory | 0.95 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.64638 |