Chemoinformaics analysis of THALIRACEBINE
Molecular Weight | 652.788 | nRot | 10 |
Heavy Atom Molecular Weight | 608.436 | nRig | 38 |
Exact Molecular Weight | 652.315 | nRing | 7 |
Solubility: LogS | -4.147 | nHRing | 3 |
Solubility: LogP | 5.453 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 4 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 7 | No. of Arom Bond | 24 |
nHA | 9 | APOL | 102.283 |
nHD | 0 | BPOL | 59.7131 |
QED | 0.184 |
Synth | 3.812 |
Natural Product Likeliness | 0.702 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.333 |
HIA | 0.002 |
CACO-2 | -5.672 |
MDCK | 0.0000407 |
BBB | 0.4 |
PPB | 0.894222 |
VDSS | 1.136 |
FU | 0.0381963 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.135 |
CYP2c19-sub | 0.983 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.738 |
CYP2d6-inh | 0.239 |
CYP2d6-sub | 0.971 |
CYP3a4-inh | 0.702 |
CYP3a4-sub | 0.961 |
CL | 11.988 |
T12 | 0.192 |
hERG | 0.993 |
Ames | 0.084 |
ROA | 0.186 |
SkinSen | 0.523 |
Carcinogencity | 0.063 |
EI | 0.004 |
Respiratory | 0.555 |
NR-Aromatase | 0.282 |
Antiviral | Yes |
Prediction | 0.845726 |