(S)-(Tetrahydrofuran-2-yl)methanamine

Introduction

CAS No. :	7175-81-7	MDL No. :	MFCD00085303
Formula :	C5H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNOGYQAEJGADFJ-YFKPBYRVSA-N
M.W :	101.15	Pubchem ID :	641530
Synonyms :	(S)-Tetrahydrofuran-2-yl-methylamine	Chemical Name :	(S)-(Tetrahydrofuran-2-yl)methanamine

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.83
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	-4.15
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	-0.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.21
Solubility :	16500.0 mg/ml ; 163.0 mol/l
Class :	Highly soluble
Log S (Ali) :	4.02
Solubility :	1050000.0 mg/ml ; 10400.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	34.5 mg/ml ; 0.341 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine