N4-(4-([1,2,4]Triazolo[1,5-a]pyridin-7-yloxy)-3-methylphenyl)-N6-(4,4-dimethyl-4,5-dihydrooxazol-2-y

Introduction

CAS No. :	937263-43-9	MDL No. :
Formula :	C26H24N8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDEAXTCZPQIFQM-UHFFFAOYSA-N
M.W :	480.52	Pubchem ID :	51039094
Synonyms :		Chemical Name :	N4-(4-([1,2,4]Triazolo[1,5-a]pyridin-7-yloxy)-3-methylphenyl)-N6-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)quinazoline-4,6-diamine

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	141.66
TPSA :	110.85 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.14
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.45
Solubility :	0.0017 mg/ml ; 0.00000354 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.02
Solubility :	0.000459 mg/ml ; 0.000000956 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.12
Solubility :	0.000000365 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.01

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:

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