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[ CAS No. 1116571-01-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1116571-01-7
Chemical Structure| 1116571-01-7
Structure of 1116571-01-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1116571-01-7 ]

CAS No. :1116571-01-7 MDL No. :MFCD18642632
Formula : C20H21BrN8 Boiling Point : -
Linear Structure Formula :- InChI Key :KSECQYDNQYAZMQ-AWEZNQCLSA-N
M.W : 453.34 Pubchem ID :44477445
Synonyms :

Calculated chemistry of [ 1116571-01-7 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 124.69
TPSA : 96.23 Ų

Pharmacokinetics

GI absorption : High
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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.23
Log Po/w (XLOGP3) : 4.15
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 2.71
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.38
Solubility : 0.00187 mg/ml ; 0.00000413 mol/l
Class : Moderately soluble
Log S (Ali) : -5.88
Solubility : 0.0006 mg/ml ; 0.00000132 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.34
Solubility : 0.000209 mg/ml ; 0.00000046 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.82

Safety of [ 1116571-01-7 ]

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

Application In Synthesis of [ 1116571-01-7 ]

* 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 [ 1116571-01-7 ]
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