2-Amino-2-(hydroxymethyl)propane-1,3-diol hydrochloride

Introduction

CAS No. :	1185-53-1	MDL No. :	MFCD00012590
Formula :	C4H12ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKNYBSVHEMOAJP-UHFFFAOYSA-N
M.W :	157.60	Pubchem ID :	93573
Synonyms :	Tris HCl;Tris(hydroxymethyl)aminomethane hydrochloride;THAM hydrochloride	Chemical Name :	2-Amino-2-(hydroxymethyl)propane-1,3-diol hydrochloride

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	34.54
TPSA :	86.71 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 :	Yes
Log Kp (skin permeation) :	-8.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.08
Log Po/w (WLOGP) :	-1.54
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	-1.5
Consensus Log Po/w :	-1.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.69
Solubility :	774.0 mg/ml ; 4.91 mol/l
Class :	Highly soluble
Log S (Ali) :	0.79
Solubility :	963.0 mg/ml ; 6.11 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.99
Solubility :	1530.0 mg/ml ; 9.73 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

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

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