(R)-1-(Furan-2-yl)ethanamine hydrochloride

Introduction

CAS No. :	528819-19-4	MDL No. :	MFCD12828851
Formula :	C6H10ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFAOJKNUGVYXLZ-NUBCRITNSA-N
M.W :	147.60	Pubchem ID :	86677926
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.15
TPSA :	39.16 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) :	1.08
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.45 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	4.73 mg/ml ; 0.032 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	3.49 mg/ml ; 0.0237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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