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[ CAS No. 524722-52-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 524722-52-9
Chemical Structure| 524722-52-9
Structure of 524722-52-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 524722-52-9 ]

CAS No. :524722-52-9 MDL No. :N/A
Formula : C22H25BrClFN4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KVBQCJXMSFJOFP-UHFFFAOYSA-N
M.W : 511.81 Pubchem ID :23133323
Synonyms :
Chemical Name :N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-amine hydrochloride

Calculated chemistry of [ 524722-52-9 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.36
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 130.23
TPSA : 59.51 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.73
Log Po/w (WLOGP) : 5.85
Log Po/w (MLOGP) : 3.66
Log Po/w (SILICOS-IT) : 4.31
Consensus Log Po/w : 3.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.61
Solubility : 0.000126 mg/ml ; 0.000000246 mol/l
Class : Poorly soluble
Log S (Ali) : -6.75
Solubility : 0.0000917 mg/ml ; 0.000000179 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.03
Solubility : 0.00000477 mg/ml ; 0.0000000093 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.36

Safety of [ 524722-52-9 ]

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:
Same Skeleton Products
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Similar Product of
[ 524722-52-9 ]

Chemical Structure| 443913-73-3

A126372[ 443913-73-3 ]

N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-amine

Reason: Free-salt