Chemoinformaics analysis of 5-HYDROXY-11-METHYL-2-(2-METHYLOXIRAN-2-YL)-1,2-DIHYDROFURO[2,3-C]ACRIDIN-6-ONE
Molecular Weight | 323.348 | nRot | 1 |
Heavy Atom Molecular Weight | 306.212 | nRig | 20 |
Exact Molecular Weight | 323.116 | nRing | 5 |
Solubility: LogS | -7.163 | nHRing | 3 |
Solubility: LogP | 7.452 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 47.3735 |
nHD | 1 | BPOL | 23.1045 |
QED | 0.436 |
Synth | 4.551 |
Natural Product Likeliness | 2.729 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.035 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.7 |
MDCK | 0.00000829 |
BBB | 0.933 |
PPB | 0.988963 |
VDSS | 1.477 |
FU | 0.0101574 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.523 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.115 |
CYP2c9-sub | 0.244 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.501 |
CYP3a4-inh | 0.274 |
CYP3a4-sub | 0.645 |
CL | 17.218 |
T12 | 0.01 |
hERG | 0.014 |
Ames | 0.015 |
ROA | 0.031 |
SkinSen | 0.044 |
Carcinogencity | 0.026 |
EI | 0.015 |
Respiratory | 0.66 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.636045 |