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

Introduction

CAS No. :	77-86-1	MDL No. :	MFCD00004679
Formula :	C4H11NO3	Boiling Point :	-
Linear Structure Formula :	C(CH2OH)3NH2	InChI Key :	LENZDBCJOHFCAS-UHFFFAOYSA-N
M.W :	121.14	Pubchem ID :	6503
Synonyms :	Tris;Tris(hydroxymethyl)aminomethane;NSC 6365;Tromethamine;Trometamol	Chemical Name :	2-Amino-2-(hydroxymethyl)propane-1,3-diol

Physicochemical Properties

Num. heavy atoms :	8
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 :	27.57
TPSA :	86.71 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) :	-9.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	-2.88
Log Po/w (WLOGP) :	-2.34
Log Po/w (MLOGP) :	-1.91
Log Po/w (SILICOS-IT) :	-1.5
Consensus Log Po/w :	-1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.42
Solubility :	3200.0 mg/ml ; 26.4 mol/l
Class :	Highly soluble
Log S (Ali) :	1.62
Solubility :	5010.0 mg/ml ; 41.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.99
Solubility :	1180.0 mg/ml ; 9.73 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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