6-(4-Methoxyphenyl)-3-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidine

Introduction

CAS No. :	216661-72-2	MDL No. :	MFCD08056197
Formula :	C18H14N4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KEAIZNUXWMQAGK-UHFFFAOYSA-N
M.W :	302.33	Pubchem ID :	5329458
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.15
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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0532 mg/ml ; 0.000176 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.181 mg/ml ; 0.000598 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.49
Solubility :	0.0000978 mg/ml ; 0.000000324 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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