Chemoinformaics analysis of syriacusin-c
Molecular Weight | 509.64 | nRot | 0 |
Heavy Atom Molecular Weight | 466.296 | nRig | 32 |
Exact Molecular Weight | 509.299 | nRing | 7 |
Solubility: LogS | -2.731 | nHRing | 3 |
Solubility: LogP | 0.948 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 27 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 81.2781 |
nHD | 7 | BPOL | 46.5839 |
QED | 0.228 |
Synth | 7.06 |
Natural Product Likeliness | 2.71 |
NR-PPAR-gamma | 0.023 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.033 |
Pgp-sub | 0.15 |
HIA | 0.972 |
CACO-2 | -5.666 |
MDCK | 0.0000272 |
BBB | 0.718 |
PPB | 0.707864 |
VDSS | 0.714 |
FU | 0.203619 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.155 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.554 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.376 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.121 |
CL | 2.793 |
T12 | 0.024 |
hERG | 0.113 |
Ames | 0.1 |
ROA | 0.995 |
SkinSen | 0.146 |
Carcinogencity | 0.199 |
EI | 0.007 |
Respiratory | 0.963 |
NR-Aromatase | 0.903 |
Antiviral | Yes |
Prediction | 0.720667 |