(R)-1-(5-Methylfuran-2-yl)propan-1-amine hydrochloride

Introduction

CAS No. :	779340-50-0	MDL No. :	MFCD22124917
Formula :	C8H14ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	URFQDTRFLKESTD-OGFXRTJISA-N
M.W :	175.66	Pubchem ID :	71650773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.93
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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.7 mg/ml ; 0.00398 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.61 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.622 mg/ml ; 0.00354 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

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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