Home Cart 0 Sign in  

[ CAS No. 22065-34-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22065-34-5
Chemical Structure| 22065-34-5
Structure of 22065-34-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 22065-34-5 ]

Related Doc. of [ 22065-34-5 ]

Alternatived Products of [ 22065-34-5 ]

Product Details of [ 22065-34-5 ]

CAS No. :22065-34-5 MDL No. :MFCD32709655
Formula : C21H18N6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GGWRKPJRGMCLQA-UHFFFAOYSA-N
M.W : 402.41 Pubchem ID :23505273
Synonyms :

Calculated chemistry of [ 22065-34-5 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 112.59
TPSA : 144.42 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.83
Log Po/w (XLOGP3) : 3.52
Log Po/w (WLOGP) : 4.02
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 2.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.75
Solubility : 0.00718 mg/ml ; 0.0000178 mol/l
Class : Moderately soluble
Log S (Ali) : -6.24
Solubility : 0.000233 mg/ml ; 0.00000058 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.9
Solubility : 0.0000511 mg/ml ; 0.000000127 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.78

Safety of [ 22065-34-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22065-34-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 22065-34-5 ]

[ 22065-34-5 ] Synthesis Path-Downstream   1~1

  • 1
  • iron(II) tetrafluoroborate hexahydrate [ No CAS ]
  • [ 22065-34-5 ]
  • [ 75-05-8 ]
  • [ 10111-08-7 ]
  • [ 71-43-2 ]
  • C132H96Fe4N48O12(8+)*8BF4(1-)*14.75C2H3N*4.5C6H6*3H2O [ No CAS ]
Same Skeleton Products
Historical Records