5-Bromo-N,N-dimethylpyrimidine-2-carboxamide

Introduction

CAS No. :	915948-92-4	MDL No. :	MFCD26395448
Formula :	C7H8BrN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLWQDZYFUMYZMT-UHFFFAOYSA-N
M.W :	230.06	Pubchem ID :	59559990
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.63
TPSA :	46.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.65 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	13.4 mg/ml ; 0.0582 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.616 mg/ml ; 0.00268 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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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