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[ CAS No. 1093100-40-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1093100-40-3
Chemical Structure| 1093100-40-3
Structure of 1093100-40-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1093100-40-3 ]

CAS No. :1093100-40-3 MDL No. :MFCD22571725
Formula : C26H19ClN8 Boiling Point : -
Linear Structure Formula :- InChI Key :KKVYYGGCHJGEFJ-UHFFFAOYSA-N
M.W : 478.94 Pubchem ID :44223999
Synonyms :
B-Raf inhibitor 1

Calculated chemistry of [ 1093100-40-3 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 31
Fraction Csp3 : 0.04
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 139.28
TPSA : 104.3 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 5.62
Log Po/w (WLOGP) : 6.41
Log Po/w (MLOGP) : 3.14
Log Po/w (SILICOS-IT) : 4.86
Consensus Log Po/w : 4.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.68
Solubility : 0.000101 mg/ml ; 0.000000211 mol/l
Class : Poorly soluble
Log S (Ali) : -7.57
Solubility : 0.0000128 mg/ml ; 0.0000000267 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -11.6
Solubility : 0.0000000012 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.45

Safety of [ 1093100-40-3 ]

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 [ 1093100-40-3 ]

* 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 [ 1093100-40-3 ]
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