2-(1H-Benzo[d][1,2,3]triazol-1-yl)ethanamine hydrochloride

Introduction

CAS No. :	2690-84-8	MDL No. :	MFCD06739061
Formula :	C8H11ClN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OXHKIAMMEZKUST-UHFFFAOYSA-N
M.W :	198.65	Pubchem ID :	12605339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.27
TPSA :	56.73 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.55 mg/ml ; 0.00781 mol/l
Class :	Soluble
Log S (Ali) :	-1.82
Solubility :	2.99 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.4 mg/ml ; 0.00703 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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