1-(2-Isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methylpropan-1-one

Introduction

CAS No. :	50847-11-5	MDL No. :
Formula :	C14H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJVFLBOZORBYFE-UHFFFAOYSA-N
M.W :	230.31	Pubchem ID :	3671
Synonyms :	KC-404;AV-411;MN-166, MN166, MN 166, AV-411, AV 411, AV411, KC404;MN-166	Chemical Name :	1-(2-Isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methylpropan-1-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.58
TPSA :	34.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.11 mg/ml ; 0.000478 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.107 mg/ml ; 0.000463 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0472 mg/ml ; 0.000205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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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