N3-(3-Bromobenzyl)pyridine-2,3-diamine

Introduction

CAS No. :	934537-52-7	MDL No. :	MFCD09701365
Formula :	C12H12BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LGGVQNRLJWKCOF-UHFFFAOYSA-N
M.W :	278.15	Pubchem ID :	16114740
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.13
TPSA :	50.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0693 mg/ml ; 0.000249 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.113 mg/ml ; 0.000406 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.49
Solubility :	0.000902 mg/ml ; 0.00000324 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

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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