Chemoinformaics analysis of THEASPIRANE
Molecular Weight | 194.318 | nRot | 0 |
Heavy Atom Molecular Weight | 172.142 | nRig | 11 |
Exact Molecular Weight | 194.167 | nRing | 2 |
Solubility: LogS | -3.96 | nHRing | 1 |
Solubility: LogP | 4.042 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 37.1814 |
nHD | 0 | BPOL | 23.8066 |
QED | 0.534 |
Synth | 4.623 |
Natural Product Likeliness | 2.71 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.425 |
MDCK | 0.0000168 |
BBB | 0.196 |
PPB | 0.944916 |
VDSS | 2.075 |
FU | 0.0381171 |
CYP1A2-inh | 0.153 |
CYP1A2-sub | 0.706 |
CYP2c19-inh | 0.265 |
CYP2c19-sub | 0.946 |
CYP2c9-inh | 0.133 |
CYP2c9-sub | 0.388 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.808 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.435 |
CL | 12.233 |
T12 | 0.151 |
hERG | 0.023 |
Ames | 0.014 |
ROA | 0.039 |
SkinSen | 0.346 |
Carcinogencity | 0.505 |
EI | 0.73 |
Respiratory | 0.381 |
NR-Aromatase | 0.121 |
Antiviral | Yes |
Prediction | 0.766206 |