Chemoinformaics analysis of Cnidioside A
Molecular Weight | 368.338 | nRot | 6 |
Heavy Atom Molecular Weight | 348.178 | nRig | 17 |
Exact Molecular Weight | 368.111 | nRing | 3 |
Solubility: LogS | -2.187 | nHRing | 2 |
Solubility: LogP | 0.124 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 9 |
No. of Oxygen atom | 9 | No. of Arom Bond | 10 |
nHA | 8 | APOL | 48.9439 |
nHD | 5 | BPOL | 26.1401 |
QED | 0.46 |
Synth | 3.795 |
Natural Product Likeliness | 1.765 |
NR-PPAR-gamma | 0.083 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.135 |
HIA | 0.766 |
CACO-2 | -6.227 |
MDCK | 0.000035 |
BBB | 0.189 |
PPB | 0.86748 |
VDSS | 0.549 |
FU | 0.10947 |
CYP1A2-inh | 0.11 |
CYP1A2-sub | 0.031 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.324 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.17 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.01 |
CL | 1.914 |
T12 | 0.904 |
hERG | 0.076 |
Ames | 0.11 |
ROA | 0.046 |
SkinSen | 0.099 |
Carcinogencity | 0.467 |
EI | 0.021 |
Respiratory | 0.025 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.58774 |