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[ CAS No. 1310405-04-9 ] {[proInfo.proName]}

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Chemical Structure| 1310405-04-9
Chemical Structure| 1310405-04-9
Structure of 1310405-04-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1310405-04-9 ]

CAS No. :1310405-04-9 MDL No. :MFCD09878933
Formula : C11H16BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :MKKJTADNAAPSQP-UHFFFAOYSA-N
M.W : 221.06 Pubchem ID :17750507
Synonyms :

Calculated chemistry of [ 1310405-04-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.55
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.54
TPSA : 51.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 0.67
Log Po/w (MLOGP) : 0.45
Log Po/w (SILICOS-IT) : 1.45
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.47 mg/ml ; 0.00664 mol/l
Class : Soluble
Log S (Ali) : -1.87
Solubility : 2.95 mg/ml ; 0.0134 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0639 mg/ml ; 0.000289 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.03

Safety of [ 1310405-04-9 ]

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

Application In Synthesis of [ 1310405-04-9 ]

* 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 [ 1310405-04-9 ]

[ 1310405-04-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 934344-61-3 ]
  • [ 1310405-04-9 ]
  • (R)-2-amino-7-(4-fluoro-2-(6-hydroxypyridin-2-yl)phenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one [ No CAS ]
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