N-((R)-sec-Butyl)-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-ami

Introduction

CAS No. :	459856-18-9	MDL No. :	MFCD22628864
Formula :	C18H24N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBWQSAZEYIZZCE-SNVBAGLBSA-N
M.W :	340.42	Pubchem ID :	9884366
Synonyms :	BMS-562086;DPC-A69448	Chemical Name :	N-((R)-sec-Butyl)-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.13
TPSA :	77.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.01
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0118 mg/ml ; 0.0000348 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.0026 mg/ml ; 0.00000765 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.02
Solubility :	0.000324 mg/ml ; 0.000000951 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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