4-(6-(4-Isopropoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline

Introduction

CAS No. :	1206711-16-1	MDL No. :	MFCD18384963
Formula :	C24H20N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMIFGARJSWXZSH-UHFFFAOYSA-N
M.W :	380.44	Pubchem ID :	50997747
Synonyms :	BMP Inhibitor II;VU036482;DorsoMorphin Homolog 1	Chemical Name :	4-(6-(4-Isopropoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.27
TPSA :	52.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	5.4
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	4.47
Consensus Log Po/w :	4.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.48
Solubility :	0.00125 mg/ml ; 0.00000329 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.44
Solubility :	0.00137 mg/ml ; 0.0000036 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.55
Solubility :	0.00000107 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.9

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:

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