3-(Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid

Cat. No.: PI1300690485

Product Details Other Identifiers Computed Properties

CAS	1300690-48-5
Synonyms	AP24600
Purity	98%
Molecular Formula	C16H11N3O2
Molecular Weight	277.28
Molar Refractivity	77.33

Pubchem ID	58945624
InChI Key	SCMPXDBRMCTALZ-UHFFFAOYSA-N
MDL Number	MFCD27980055

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	4.0
Rotatable Bond Count	1
Topological Polar Surface Area	67.49 Å²
Heavy Atom Count	21
Aromatic Heavy Atoms Number	15
Fraction Csp3	0.06
Log Po/w (iLOGP)	2.33
Log Po/w (XLOGP3)	2.27
Log Po/w (WLOGP)	2.22
Log Po/w (MLOGP)	2.49
Log Po/w (SILICOS-IT)	2.19
Consensus Log Po/w	2.3
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.38 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.85
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	0.0
Synthetic Accessibility	2.85

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