Chemoinformaics analysis of Cheilanthone A
Molecular Weight | 322.489 | nRot | 2 |
Heavy Atom Molecular Weight | 288.217 | nRig | 18 |
Exact Molecular Weight | 322.251 | nRing | 4 |
Solubility: LogS | -3.654 | nHRing | 0 |
Solubility: LogP | 2.564 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 58.477 |
nHD | 3 | BPOL | 34.109 |
QED | 0.732 |
Synth | 5.618 |
Natural Product Likeliness | 3.161 |
NR-PPAR-gamma | 0.19 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.005 |
HIA | 0.011 |
CACO-2 | -4.855 |
MDCK | 0.0000282 |
BBB | 0.737 |
PPB | 0.750042 |
VDSS | 1.12 |
FU | 0.242361 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.306 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.863 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.266 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.311 |
CYP3a4-inh | 0.412 |
CYP3a4-sub | 0.152 |
CL | 13.299 |
T12 | 0.129 |
hERG | 0.026 |
Ames | 0.039 |
ROA | 0.089 |
SkinSen | 0.449 |
Carcinogencity | 0.021 |
EI | 0.021 |
Respiratory | 0.494 |
NR-Aromatase | 0.765 |
Antiviral | No |
Prediction | 0.53711 |