5-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)benzo[d]oxazol-2-amine

Introduction

CAS No. :	1224844-38-5	MDL No. :	MFCD22124893
Formula :	C15H15N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYLDXIAOMVERTK-UHFFFAOYSA-N
M.W :	309.33	Pubchem ID :	45375953
Synonyms :	INK-128;TAK-228;MLN0128	Chemical Name :	5-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)benzo[d]oxazol-2-amine

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.01
TPSA :	121.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.166 mg/ml ; 0.000537 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0427 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.0106 mg/ml ; 0.0000343 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.03

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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