Chemoinformaics analysis of Dihydrocostus-Lactone
Molecular Weight | 230.307 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 19 |
Exact Molecular Weight | 230.131 | nRing | 3 |
Solubility: LogS | -3.506 | nHRing | 1 |
Solubility: LogP | 2.639 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 38.6563 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.363 |
Synth | 4.402 |
Natural Product Likeliness | 2.999 |
NR-PPAR-gamma | 0.083 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.025 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.578 |
MDCK | 0.0000555 |
BBB | 0.977 |
PPB | 0.780464 |
VDSS | 1.245 |
FU | 0.159198 |
CYP1A2-inh | 0.399 |
CYP1A2-sub | 0.499 |
CYP2c19-inh | 0.126 |
CYP2c19-sub | 0.229 |
CYP2c9-inh | 0.208 |
CYP2c9-sub | 0.109 |
CYP2d6-inh | 0.056 |
CYP2d6-sub | 0.75 |
CYP3a4-inh | 0.095 |
CYP3a4-sub | 0.203 |
CL | 12.016 |
T12 | 0.051 |
hERG | 0.01 |
Ames | 0.036 |
ROA | 0.839 |
SkinSen | 0.064 |
Carcinogencity | 0.663 |
EI | 0.118 |
Respiratory | 0.959 |
NR-Aromatase | 0.087 |
Antiviral | Yes |
Prediction | 0.743148 |