4-(2-(6-Methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-6-carboxamide

Introduction

CAS No. :	700874-72-2	MDL No. :	MFCD12923319
Formula :	C22H19N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVRXNBXKWIJUQB-UHFFFAOYSA-N
M.W :	369.42	Pubchem ID :	10090485
Synonyms :	LY2157299	Chemical Name :	4-(2-(6-Methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-6-carboxamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	108.18
TPSA :	86.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0375 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.052 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.13
Solubility :	0.0000275 mg/ml ; 0.0000000745 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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