Chemoinformaics analysis of (4S,5R,6R)-6-hydroxy-4,5-dimethyl-2-oxo-1,4,5,6-tetrahydropyrrolo[1,2-d][1,4]oxazocine-9-carbaldehyde
Molecular Weight | 237.255 | nRot | 1 |
Heavy Atom Molecular Weight | 222.135 | nRig | 14 |
Exact Molecular Weight | 237.1 | nRing | 2 |
Solubility: LogS | -2.057 | nHRing | 2 |
Solubility: LogP | 0.897 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 5 | APOL | 34.3499 |
nHD | 1 | BPOL | 20.2301 |
QED | 0.582 |
Synth | 4.325 |
Natural Product Likeliness | 1.07 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.042 |
HIA | 0.591 |
CACO-2 | -5.193 |
MDCK | 0.000142422 |
BBB | 0.947 |
PPB | 0.337969 |
VDSS | 0.692 |
FU | 0.564442 |
CYP1A2-inh | 0.096 |
CYP1A2-sub | 0.093 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.267 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.709 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.286 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.269 |
CL | 9.306 |
T12 | 0.712 |
hERG | 0.013 |
Ames | 0.006 |
ROA | 0.006 |
SkinSen | 0.044 |
Carcinogencity | 0.041 |
EI | 0.052 |
Respiratory | 0.411 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.653088 |