64928-55-8 1-(2-Aminoethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride

Introduction

CAS No. :	64928-55-8	MDL No. :	MFCD18459181
Formula :	C9H12ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFQPYJTVVDTJSI-UHFFFAOYSA-N
M.W :	213.66	Pubchem ID :	18630889
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 :	58.3
TPSA :	63.81 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.74 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	6.39 mg/ml ; 0.0299 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.774 mg/ml ; 0.00362 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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