5-Bromopyridine-2,4-diamine

Introduction

CAS No. :	1201784-84-0	MDL No. :	MFCD12828246
Formula :	C5H6BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GNOTUWYODYTQCO-UHFFFAOYSA-N
M.W :	188.03	Pubchem ID :	53485735
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.75
TPSA :	64.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.84 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	6.76 mg/ml ; 0.036 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.3 mg/ml ; 0.0069 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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

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