2-(1H-Pyrrolo[3,2-b]pyridin-3-yl)ethanamine dihydrochloride

Introduction

CAS No. :	27311-25-7	MDL No. :	MFCD01223658
Formula :	C9H13Cl2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RAQGXXRFNJEAAN-UHFFFAOYSA-N
M.W :	234.13	Pubchem ID :	71607292
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.5
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.302 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.402 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.105 mg/ml ; 0.000447 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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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