Chemoinformaics analysis of 6-O-isovaleryldihydrohelenalin
Molecular Weight | 348.439 | nRot | 3 |
Heavy Atom Molecular Weight | 320.215 | nRig | 18 |
Exact Molecular Weight | 348.194 | nRing | 3 |
Solubility: LogS | -3.232 | nHRing | 1 |
Solubility: LogP | 2.828 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 56.0802 |
nHD | 0 | BPOL | 34.1658 |
QED | 0.579 |
Synth | 4.661 |
Natural Product Likeliness | 2.603 |
NR-PPAR-gamma | 0.06 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.336 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.636 |
MDCK | 0.0000175 |
BBB | 0.986 |
PPB | 0.643056 |
VDSS | 0.834 |
FU | 0.342047 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.131 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.89 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.305 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.757 |
CYP3a4-sub | 0.517 |
CL | 17.207 |
T12 | 0.308 |
hERG | 0.001 |
Ames | 0.01 |
ROA | 0.871 |
SkinSen | 0.034 |
Carcinogencity | 0.746 |
EI | 0.069 |
Respiratory | 0.91 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.695918 |