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[ CAS No. 179248-59-0 ] {[proInfo.proName]}

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Chemical Structure| 179248-59-0
Chemical Structure| 179248-59-0
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Product Details of [ 179248-59-0 ]

CAS No. :179248-59-0 MDL No. :MFCD01815300
Formula : C22H19N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DMWVGXGXHPOEPT-UHFFFAOYSA-N
M.W : 373.40 Pubchem ID :1474853
Synonyms :
Src Kinase Inhibitor 1;Src-l1;Src I1;Src Kinase Inhibitor I
Chemical Name :6,7-Dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine

Calculated chemistry of [ 179248-59-0 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.09
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 108.58
TPSA : 65.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.66
Log Po/w (XLOGP3) : 4.89
Log Po/w (WLOGP) : 5.18
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 4.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.42
Solubility : 0.00142 mg/ml ; 0.00000379 mol/l
Class : Moderately soluble
Log S (Ali) : -6.0
Solubility : 0.000373 mg/ml ; 0.000000998 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.35
Solubility : 0.00000166 mg/ml ; 0.0000000044 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.94

Safety of [ 179248-59-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P301+P312+P330-P305+P351+P338-P337+P313 UN#:N/A
Hazard Statements:H302-H315-H319-H335-H413 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 179248-59-0 ]

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Related Parent Nucleus of
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Quinazolines

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