Chemoinformaics analysis of Icariside D1
Molecular Weight | 416.423 | nRot | 8 |
Heavy Atom Molecular Weight | 388.199 | nRig | 17 |
Exact Molecular Weight | 416.168 | nRing | 3 |
Solubility: LogS | -0.768 | nHRing | 2 |
Solubility: LogP | -1.117 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 58.4202 |
nHD | 6 | BPOL | 35.0338 |
QED | 0.268 |
Synth | 4.232 |
Natural Product Likeliness | 2.134 |
NR-PPAR-gamma | 0.04 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.133 |
HIA | 0.983 |
CACO-2 | -5.578 |
MDCK | 0.000239904 |
BBB | 0.39 |
PPB | 0.230944 |
VDSS | 0.359 |
FU | 0.520248 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.197 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.04 |
CL | 1.17 |
T12 | 0.415 |
hERG | 0.109 |
Ames | 0.144 |
ROA | 0.047 |
SkinSen | 0.067 |
Carcinogencity | 0.048 |
EI | 0.011 |
Respiratory | 0.006 |
NR-Aromatase | 0.689 |
Antiviral | Yes |
Prediction | 0.609388 |