Chemoinformaics analysis of Sarmentine
Molecular Weight | 221.344 | nRot | 6 |
Heavy Atom Molecular Weight | 198.16 | nRig | 8 |
Exact Molecular Weight | 221.178 | nRing | 1 |
Solubility: LogS | -2.65 | nHRing | 1 |
Solubility: LogP | 3.13 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.6182 |
nHD | 0 | BPOL | 25.6518 |
QED | 0.498 |
Synth | 2.519 |
Natural Product Likeliness | 0.656 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.243 |
Pgp-sub | 0.003 |
HIA | 0.007 |
CACO-2 | -4.586 |
MDCK | 0.0000207 |
BBB | 0.985 |
PPB | 0.893485 |
VDSS | 0.832 |
FU | 0.127092 |
CYP1A2-inh | 0.266 |
CYP1A2-sub | 0.767 |
CYP2c19-inh | 0.333 |
CYP2c19-sub | 0.785 |
CYP2c9-inh | 0.249 |
CYP2c9-sub | 0.485 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.488 |
CYP3a4-inh | 0.452 |
CYP3a4-sub | 0.282 |
CL | 7.145 |
T12 | 0.482 |
hERG | 0.09 |
Ames | 0.009 |
ROA | 0.562 |
SkinSen | 0.978 |
Carcinogencity | 0.558 |
EI | 0.685 |
Respiratory | 0.916 |
NR-Aromatase | 0.15 |
Antiviral | Yes |
Prediction | 0.756846 |