Chemoinformaics analysis of Cirsiliol
Molecular Weight | 330.292 | nRot | 3 |
Heavy Atom Molecular Weight | 316.18 | nRig | 18 |
Exact Molecular Weight | 330.074 | nRing | 3 |
Solubility: LogS | -3.627 | nHRing | 1 |
Solubility: LogP | 2.876 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 43.3391 |
nHD | 3 | BPOL | 20.1209 |
QED | 0.633 |
Synth | 2.43 |
Natural Product Likeliness | 1.384 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.396 |
Pgp-sub | 0.292 |
HIA | 0.051 |
CACO-2 | -4.959 |
MDCK | 0.0000127 |
BBB | 0.004 |
PPB | 0.932564 |
VDSS | 0.642 |
FU | 0.134553 |
CYP1A2-inh | 0.895 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.135 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.678 |
CYP2c9-sub | 0.794 |
CYP2d6-inh | 0.28 |
CYP2d6-sub | 0.657 |
CYP3a4-inh | 0.321 |
CYP3a4-sub | 0.18 |
CL | 5.976 |
T12 | 0.868 |
hERG | 0.134 |
Ames | 0.525 |
ROA | 0.058 |
SkinSen | 0.912 |
Carcinogencity | 0.077 |
EI | 0.911 |
Respiratory | 0.258 |
NR-Aromatase | 0.864 |
Antiviral | Yes |
Prediction | 0.859939 |