Chemoinformaics analysis of 7-Hydroxy-8-O-methylaloin B
Molecular Weight | 448.424 | nRot | 4 |
Heavy Atom Molecular Weight | 424.232 | nRig | 22 |
Exact Molecular Weight | 448.137 | nRing | 4 |
Solubility: LogS | -3.787 | nHRing | 1 |
Solubility: LogP | 0.343 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 60.763 |
nHD | 7 | BPOL | 28.417 |
QED | 0.256 |
Synth | 4.214 |
Natural Product Likeliness | 2.019 |
NR-PPAR-gamma | 0.888 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.192 |
HIA | 0.992 |
CACO-2 | -6.096 |
MDCK | 0.00000567 |
BBB | 0.146 |
PPB | 0.889076 |
VDSS | 1.13 |
FU | 0.147085 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.063 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.102 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.28 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.178 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.016 |
CL | 3.388 |
T12 | 0.488 |
hERG | 0.017 |
Ames | 0.648 |
ROA | 0.049 |
SkinSen | 0.322 |
Carcinogencity | 0.024 |
EI | 0.013 |
Respiratory | 0.033 |
NR-Aromatase | 0.194 |
Antiviral | Yes |
Prediction | 0.894436 |