1,1,1-Tris(hydroxymethyl)ethane

Introduction

CAS No. :	77-85-0	MDL No. :	MFCD00004687
Formula :	C5H12O3	Boiling Point :	-
Linear Structure Formula :	(OHCH2)3CCH3	InChI Key :	QXJQHYBHAIHNGG-UHFFFAOYSA-N
M.W :	120.15	Pubchem ID :	6502
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	29.37
TPSA :	60.69 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) :	-7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	-1.17
Log Po/w (WLOGP) :	-1.03
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	-0.44
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.35
Solubility :	269.0 mg/ml ; 2.24 mol/l
Class :	Highly soluble
Log S (Ali) :	0.39
Solubility :	294.0 mg/ml ; 2.45 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.24
Solubility :	211.0 mg/ml ; 1.75 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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