Chemoinformaics analysis of ORTHENTHOSE
Molecular Weight | 594.695 | nRot | 10 |
Heavy Atom Molecular Weight | 544.295 | nRig | 24 |
Exact Molecular Weight | 594.325 | nRing | 4 |
Solubility: LogS | -2.178 | nHRing | 4 |
Solubility: LogP | 0.148 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 90.5257 |
nHD | 2 | BPOL | 69.2563 |
QED | 0.373 |
Synth | 5.303 |
Natural Product Likeliness | 1.239 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.972 |
Pgp-sub | 0.921 |
HIA | 0.008 |
CACO-2 | -5.083 |
MDCK | 0.000241298 |
BBB | 0.042 |
PPB | 0.164436 |
VDSS | 0.037 |
FU | 0.391934 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.587 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.876 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.006 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.927 |
CL | 11.676 |
T12 | 0.09 |
hERG | 0.42 |
Ames | 0.498 |
ROA | 0.683 |
SkinSen | 0.086 |
Carcinogencity | 0.051 |
EI | 0.007 |
Respiratory | 0.007 |
NR-Aromatase | 0.512 |
Antiviral | Yes |
Prediction | 0.71103 |