Chemoinformaics analysis of Chrysosplenol D
Molecular Weight | 360.318 | nRot | 4 |
Heavy Atom Molecular Weight | 344.19 | nRig | 18 |
Exact Molecular Weight | 360.085 | nRing | 3 |
Solubility: LogS | -3.714 | nHRing | 1 |
Solubility: LogP | 2.588 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 47.1447 |
nHD | 3 | BPOL | 23.8633 |
QED | 0.608 |
Synth | 2.518 |
Natural Product Likeliness | 1.413 |
NR-PPAR-gamma | 0.957 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0.001 |
HIA | 0.034 |
CACO-2 | -4.946 |
MDCK | 0.000015 |
BBB | 0.005 |
PPB | 0.90441 |
VDSS | 0.752 |
FU | 0.181723 |
CYP1A2-inh | 0.671 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.096 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.668 |
CYP2c9-sub | 0.766 |
CYP2d6-inh | 0.147 |
CYP2d6-sub | 0.399 |
CYP3a4-inh | 0.308 |
CYP3a4-sub | 0.193 |
CL | 6.158 |
T12 | 0.897 |
hERG | 0.09 |
Ames | 0.555 |
ROA | 0.24 |
SkinSen | 0.562 |
Carcinogencity | 0.042 |
EI | 0.9 |
Respiratory | 0.117 |
NR-Aromatase | 0.878 |
Antiviral | Yes |
Prediction | 0.888871 |