3-(9-(tert-Butyl)-8-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazin-2-yl)-5-m

Introduction

CAS No. :	342652-67-9	MDL No. :	MFCD18086893
Formula :	C17H20N8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYSYOGCIDRANAR-UHFFFAOYSA-N
M.W :	368.39	Pubchem ID :	6918583
Synonyms :		Chemical Name :	3-(9-(tert-Butyl)-8-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazin-2-yl)-5-methylisoxazole

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.41
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.34
TPSA :	109.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.191 mg/ml ; 0.000519 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.134 mg/ml ; 0.000364 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00429 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.8

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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