(R)-Tetrahydrofuran-3-amine 4-methylbenzenesulfonate

Introduction

CAS No. :	111769-27-8	MDL No. :	MFCD00040622
Formula :	C11H17NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BZXPLADBSZWDIH-FZSMXKCYSA-N
M.W :	259.32	Pubchem ID :	14243169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.29
TPSA :	98.0 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) :	-9.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	-1.91
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	94.2 mg/ml ; 0.363 mol/l
Class :	Very soluble
Log S (Ali) :	0.37
Solubility :	612.0 mg/ml ; 2.36 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.92 mg/ml ; 0.00741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
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