1-Carboxy-N,N,N-trimethylmethanaminium hydroxide

Introduction

CAS No. :	590-47-6	MDL No. :	MFCD00150010
Formula :	C5H13NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	135.16	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.23
TPSA :	60.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.16
Log Po/w (XLOGP3) :	-0.6
Log Po/w (WLOGP) :	-0.4
Log Po/w (MLOGP) :	-4.52
Log Po/w (SILICOS-IT) :	-0.91
Consensus Log Po/w :	-2.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.17
Solubility :	91.8 mg/ml ; 0.679 mol/l
Class :	Very soluble
Log S (Ali) :	-0.2
Solubility :	86.0 mg/ml ; 0.637 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	20.3 mg/ml ; 0.15 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	1759
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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