4-(4-(3-(1H-Pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)morpholine

Introduction

CAS No. :	1435615-18-1	MDL No. :	MFCD31536321
Formula :	C19H18N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCDLCPLAAKUJNY-UHFFFAOYSA-N
M.W :	346.39	Pubchem ID :	60182393
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.73
TPSA :	71.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.145 mg/ml ; 0.000417 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.644 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.000639 mg/ml ; 0.00000185 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

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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