2,3-Dihydroxy-N,N,N-trimethylpropan-1-aminium chloride

Introduction

CAS No. :	34004-36-9	MDL No. :	MFCD01668726
Formula :	C6H16ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	169.65	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.51
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.55
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-3.95
Log Po/w (MLOGP) :	-3.61
Log Po/w (SILICOS-IT) :	-0.84
Consensus Log Po/w :	-2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	47.2 mg/ml ; 0.278 mol/l
Class :	Very soluble
Log S (Ali) :	-0.17
Solubility :	114.0 mg/ml ; 0.672 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	28.7 mg/ml ; 0.169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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:

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