Chemoinformaics analysis of ostrutol
Molecular Weight | 586.726 | nRot | 8 |
Heavy Atom Molecular Weight | 540.358 | nRig | 1 |
Exact Molecular Weight | 586.325 | nRing | 7 |
Solubility: LogS | -5.057 | nHRing | 1 |
Solubility: LogP | 5.259 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 92.7285 |
nHD | 3 | BPOL | 56.8355 |
QED | 0.364 |
Synth | 2.1 |
Natural Product Likeliness | 0.918 |
NR-PPAR-gamma | 0.052 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.025 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.417 |
MDCK | 0.0000139 |
BBB | 0.99 |
PPB | 0.935735 |
VDSS | 1.397 |
FU | 0.0541253 |
CYP1A2-inh | 0.926 |
CYP1A2-sub | 0.613 |
CYP2c19-inh | 0.459 |
CYP2c19-sub | 0.328 |
CYP2c9-inh | 0.304 |
CYP2c9-sub | 0.849 |
CYP2d6-inh | 0.099 |
CYP2d6-sub | 0.36 |
CYP3a4-inh | 0.202 |
CYP3a4-sub | 0.125 |
CL | 6.392 |
T12 | 0.22 |
hERG | 0.051 |
Ames | 0.006 |
ROA | 0.036 |
SkinSen | 0.358 |
Carcinogencity | 0.096 |
EI | 0.944 |
Respiratory | 0.103 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.828951 |