Chemoinformaics analysis of SALSOLINE
Molecular Weight | 193.246 | nRot | 1 |
Heavy Atom Molecular Weight | 178.126 | nRig | 11 |
Exact Molecular Weight | 193.11 | nRing | 2 |
Solubility: LogS | -0.649 | nHRing | 1 |
Solubility: LogP | 0.883 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 31.0759 |
nHD | 2 | BPOL | 17.3541 |
QED | 0.712 |
Synth | 2.893 |
Natural Product Likeliness | 1.662 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.497 |
HIA | 0.006 |
CACO-2 | -4.656 |
MDCK | 0.0000111 |
BBB | 0.171 |
PPB | 0.129243 |
VDSS | 2.642 |
FU | 0.75702 |
CYP1A2-inh | 0.085 |
CYP1A2-sub | 0.731 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.741 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.192 |
CYP2d6-inh | 0.307 |
CYP2d6-sub | 0.908 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.581 |
CL | 9.247 |
T12 | 0.778 |
hERG | 0.059 |
Ames | 0.327 |
ROA | 0.468 |
SkinSen | 0.457 |
Carcinogencity | 0.068 |
EI | 0.026 |
Respiratory | 0.91 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.720707 |