Chemoinformaics analysis of Hydroxyjatrophone
Molecular Weight | 328.408 | nRot | 0 |
Heavy Atom Molecular Weight | 304.216 | nRig | 20 |
Exact Molecular Weight | 328.167 | nRing | 3 |
Solubility: LogS | -3.954 | nHRing | 2 |
Solubility: LogP | 2.979 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 52.611 |
nHD | 1 | BPOL | 27.549 |
QED | 0.742 |
Synth | 6.528 |
Natural Product Likeliness | 2.046 |
NR-PPAR-gamma | 0.704 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.347 |
Pgp-sub | 0.001 |
HIA | 0.018 |
CACO-2 | -4.625 |
MDCK | 0.0000207 |
BBB | 0.06 |
PPB | 0.82993 |
VDSS | 2.226 |
FU | 0.0937679 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.828 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.735 |
CYP2c9-inh | 0.183 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.012 |
CYP3a4-inh | 0.597 |
CYP3a4-sub | 0.91 |
CL | 8.518 |
T12 | 0.605 |
hERG | 0.011 |
Ames | 0.74 |
ROA | 0.942 |
SkinSen | 0.116 |
Carcinogencity | 0.965 |
EI | 0.122 |
Respiratory | 0.968 |
NR-Aromatase | 0.9 |
Antiviral | No |
Prediction | 0.668598 |