Chemoinformaics analysis of 6beta-Hydroxyhyoscyamine
Molecular Weight | 305.374 | nRot | 4 |
Heavy Atom Molecular Weight | 282.19 | nRig | 16 |
Exact Molecular Weight | 305.163 | nRing | 3 |
Solubility: LogS | -1.65 | nHRing | 2 |
Solubility: LogP | 1.118 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 48.0342 |
nHD | 2 | BPOL | 27.3878 |
QED | 0.809 |
Synth | 4.467 |
Natural Product Likeliness | 1.624 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.549 |
HIA | 0.022 |
CACO-2 | -5.15 |
MDCK | 0.000282752 |
BBB | 0.165 |
PPB | 0.1794 |
VDSS | 2.208 |
FU | 0.7963 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.064 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.792 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.214 |
CYP2d6-inh | 0.22 |
CYP2d6-sub | 0.607 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.651 |
CL | 9.536 |
T12 | 0.293 |
hERG | 0.25 |
Ames | 0.044 |
ROA | 0.03 |
SkinSen | 0.497 |
Carcinogencity | 0.255 |
EI | 0.012 |
Respiratory | 0.867 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.805406 |