Chemoinformaics analysis of BETA-ECDYSTERONE
Molecular Weight | 480.642 | nRot | 5 |
Heavy Atom Molecular Weight | 436.29 | nRig | 21 |
Exact Molecular Weight | 480.309 | nRing | 4 |
Solubility: LogS | -2.727 | nHRing | 0 |
Solubility: LogP | 1.317 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 80.0429 |
nHD | 6 | BPOL | 45.0091 |
QED | 0.331 |
Synth | 5.338 |
Natural Product Likeliness | 3.209 |
NR-PPAR-gamma | 0.129 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.076 |
HIA | 0.789 |
CACO-2 | -4.967 |
MDCK | 0.0000118 |
BBB | 0.903 |
PPB | 0.742531 |
VDSS | 0.935 |
FU | 0.166455 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.202 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.742 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.425 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.383 |
CL | 2.859 |
T12 | 0.21 |
hERG | 0.034 |
Ames | 0.092 |
ROA | 0.822 |
SkinSen | 0.032 |
Carcinogencity | 0.022 |
EI | 0.008 |
Respiratory | 0.42 |
NR-Aromatase | 0.739 |
Antiviral | Yes |
Prediction | 0.700043 |