Chemoinformaics analysis of Holafrine
Molecular Weight | 454.699 | nRot | 4 |
Heavy Atom Molecular Weight | 408.331 | nRig | 26 |
Exact Molecular Weight | 454.356 | nRing | 5 |
Solubility: LogS | -5.123 | nHRing | 1 |
Solubility: LogP | 5.108 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 82.9065 |
nHD | 1 | BPOL | 51.0315 |
QED | 0.459 |
Synth | 5.536 |
Natural Product Likeliness | 2.686 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.035 |
Pgp-sub | 0.003 |
HIA | 0.029 |
CACO-2 | -4.955 |
MDCK | 0.00000292 |
BBB | 0.49 |
PPB | 0.705476 |
VDSS | 0.663 |
FU | 0.246994 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.085 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.964 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.962 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.622 |
CYP3a4-sub | 0.734 |
CL | 20.931 |
T12 | 0.015 |
hERG | 0.51 |
Ames | 0.005 |
ROA | 0.162 |
SkinSen | 0.026 |
Carcinogencity | 0.151 |
EI | 0.004 |
Respiratory | 0.971 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.694198 |