2-Amino-1-(1H-indol-3-yl)ethanone hydrochloride

Introduction

CAS No. :	53552-11-7	MDL No. :	MFCD00168692
Formula :	C10H11ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TXZGPHYYERYJNX-UHFFFAOYSA-N
M.W :	210.66	Pubchem ID :	42605104
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.17
TPSA :	58.88 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.65 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.716 mg/ml ; 0.0034 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.112 mg/ml ; 0.000532 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P321-P322-P330-P332+P313-P337+P313-P362-P363-P403+P233-P403+P235-P405-P501	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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