Chemoinformaics analysis of Ganaxolone
Molecular Weight | 332.528 | nRot | 1 |
Heavy Atom Molecular Weight | 296.24 | nRig | 21 |
Exact Molecular Weight | 332.272 | nRing | 4 |
Solubility: LogS | -5.335 | nHRing | 0 |
Solubility: LogP | 4.303 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 62.3485 |
nHD | 1 | BPOL | 36.9835 |
QED | 0.735 |
Synth | 4.279 |
Natural Product Likeliness | 2.192 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.411 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.803 |
MDCK | 0.0000203 |
BBB | 0.936 |
PPB | 0.957769 |
VDSS | 1.44 |
FU | 0.0291072 |
CYP1A2-inh | 0.094 |
CYP1A2-sub | 0.694 |
CYP2c19-inh | 0.096 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.245 |
CYP2c9-sub | 0.454 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.887 |
CYP3a4-inh | 0.268 |
CYP3a4-sub | 0.32 |
CL | 22.894 |
T12 | 0.119 |
hERG | 0.019 |
Ames | 0.017 |
ROA | 0.058 |
SkinSen | 0.713 |
Carcinogencity | 0.022 |
EI | 0.02 |
Respiratory | 0.442 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.563464 |