Chemoinformaics analysis of Holafebrine
Molecular Weight | 317.517 | nRot | 1 |
Heavy Atom Molecular Weight | 282.237 | nRig | 20 |
Exact Molecular Weight | 317.272 | nRing | 4 |
Solubility: LogS | -4.301 | nHRing | 0 |
Solubility: LogP | 4.269 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 60.3098 |
nHD | 2 | BPOL | 34.5422 |
QED | 0.709 |
Synth | 4.266 |
Natural Product Likeliness | 2.845 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.218 |
Pgp-sub | 0.901 |
HIA | 0.016 |
CACO-2 | -4.894 |
MDCK | 0.00000782 |
BBB | 0.714 |
PPB | 0.79051 |
VDSS | 0.803 |
FU | 0.106056 |
CYP1A2-inh | 0.395 |
CYP1A2-sub | 0.123 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.712 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.027 |
CYP2d6-inh | 0.603 |
CYP2d6-sub | 0.877 |
CYP3a4-inh | 0.914 |
CYP3a4-sub | 0.264 |
CL | 14.617 |
T12 | 0.047 |
hERG | 0.735 |
Ames | 0.017 |
ROA | 0.718 |
SkinSen | 0.954 |
Carcinogencity | 0.759 |
EI | 0.086 |
Respiratory | 0.982 |
NR-Aromatase | 0.04 |
Antiviral | No |
Prediction | 0.62437 |