Chemoinformaics analysis of CHEILANTHONE B
Molecular Weight | 450.66 | nRot | 5 |
Heavy Atom Molecular Weight | 404.292 | nRig | 21 |
Exact Molecular Weight | 450.335 | nRing | 4 |
Solubility: LogS | -4.232 | nHRing | 0 |
Solubility: LogP | 3.603 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 79.7725 |
nHD | 4 | BPOL | 47.0155 |
QED | 0.512 |
Synth | 4.96 |
Natural Product Likeliness | 3.111 |
NR-PPAR-gamma | 0.052 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.877 |
HIA | 0.01 |
CACO-2 | -4.756 |
MDCK | 0.0000373 |
BBB | 0.086 |
PPB | 0.952381 |
VDSS | 0.884 |
FU | 0.0204329 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.224 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.828 |
CYP2c9-inh | 0.088 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.109 |
CYP3a4-inh | 0.129 |
CYP3a4-sub | 0.175 |
CL | 5.614 |
T12 | 0.339 |
hERG | 0.373 |
Ames | 0.04 |
ROA | 0.129 |
SkinSen | 0.784 |
Carcinogencity | 0.038 |
EI | 0.08 |
Respiratory | 0.894 |
NR-Aromatase | 0.471 |
Antiviral | Yes |
Prediction | 0.790877 |