Potassium 5-(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)tetrazol-2-ide

Introduction

CAS No. :	100299-08-9	MDL No. :	MFCD01690051
Formula :	C10H7KN6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMMVKSMGBDRONO-UHFFFAOYSA-N
M.W :	266.30	Pubchem ID :	443866
Synonyms :	BMY 26517;TWT-8152;TBX;Pemirolast (potassium salt)	Chemical Name :	Potassium 5-(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)tetrazol-2-ide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.57
TPSA :	85.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.66
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	-1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	3.63 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	22.9 mg/ml ; 0.0861 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.102 mg/ml ; 0.000385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P263-P260-P270-P202-P201-P264-P280-P308+P313-P301+P312+P330-P405	UN#:	N/A
Hazard Statements:	H302-H361-H362	Packing Group:	N/A
GHS Pictogram:

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