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[ CAS No. 1232030-35-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1232030-35-1
Chemical Structure| 1232030-35-1
Structure of 1232030-35-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1232030-35-1 ]

CAS No. :1232030-35-1 MDL No. :MFCD26793866
Formula : C25H23Cl2FN6O Boiling Point : -
Linear Structure Formula :- InChI Key :DHKFOIHIUYFSOF-UHFFFAOYSA-N
M.W : 513.39 Pubchem ID :68060125
Synonyms :
Chemical Name :6-(2,4-Dichlorophenyl)-8-ethyl-2-((3-fluoro-4-(piperazin-1-yl)phenyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one

Calculated chemistry of [ 1232030-35-1 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.24
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 146.18
TPSA : 75.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.19
Log Po/w (XLOGP3) : 4.83
Log Po/w (WLOGP) : 4.74
Log Po/w (MLOGP) : 4.56
Log Po/w (SILICOS-IT) : 4.84
Consensus Log Po/w : 4.63

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -6.2
Solubility : 0.000323 mg/ml ; 0.000000629 mol/l
Class : Poorly soluble
Log S (Ali) : -6.14
Solubility : 0.000372 mg/ml ; 0.000000724 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.73
Solubility : 0.0000000956 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.48

Safety of [ 1232030-35-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1232030-35-1 ]

* 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 [ 1232030-35-1 ]
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