Chemoinformaics analysis of dl-Stachydrine
Molecular Weight | 144.194 | nRot | 1 |
Heavy Atom Molecular Weight | 130.082 | nRig | 6 |
Exact Molecular Weight | 144.102 | nRing | 1 |
Solubility: LogS | 0.085 | nHRing | 1 |
Solubility: LogP | -2.743 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 7 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 23.7291 |
nHD | 1 | BPOL | 17.1929 |
QED | 0.538 |
Synth | 3.763 |
Natural Product Likeliness | 2.032 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.116 |
HIA | 0.995 |
CACO-2 | -5.997 |
MDCK | 0.000380114 |
BBB | 0.391 |
PPB | 0.114734 |
VDSS | 0.743 |
FU | 0.932941 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.176 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.591 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.011 |
CL | 2.848 |
T12 | 0.879 |
hERG | 0.007 |
Ames | 0.001 |
ROA | 0.025 |
SkinSen | 0.052 |
Carcinogencity | 0.011 |
EI | 0.386 |
Respiratory | 0.21 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.945065 |