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

Introduction

CAS No. :	1062368-49-3	MDL No. :	MFCD28099805
Formula :	C22H16N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVRYPYDPKSZGNS-UHFFFAOYSA-N
M.W :	352.39	Pubchem ID :	44577753
Synonyms :	LDN 193719	Chemical Name :	5-(6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.05
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.65
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00425 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.00858 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.14
Solubility :	0.00000257 mg/ml ; 0.0000000073 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.68

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine