Chemoinformaics analysis of (-)-Hygroline
Molecular Weight | 143.23 | nRot | 2 |
Heavy Atom Molecular Weight | 126.094 | nRig | 5 |
Exact Molecular Weight | 143.131 | nRing | 1 |
Solubility: LogS | 0.121 | nHRing | 1 |
Solubility: LogP | 0.429 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 8 | 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 | 2 | APOL | 26.5975 |
nHD | 1 | BPOL | 18.7645 |
QED | 0.619 |
Synth | 3.221 |
Natural Product Likeliness | 0.906 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.98 |
HIA | 0.008 |
CACO-2 | -4.551 |
MDCK | 0.0000191 |
BBB | 0.814 |
PPB | 0.140102 |
VDSS | 1.461 |
FU | 0.881783 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.494 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.952 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.19 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.605 |
CL | 7.491 |
T12 | 0.66 |
hERG | 0.054 |
Ames | 0.024 |
ROA | 0.185 |
SkinSen | 0.766 |
Carcinogencity | 0.234 |
EI | 0.689 |
Respiratory | 0.939 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.937706 |