2-Hydroxy-N,N-dimethylpropan-1-aminium 4-acetamidobenzoate

Introduction

CAS No. :	61990-51-0	MDL No. :	MFCD00867576
Formula :	C14H22N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FJFQBKRMSCKTSE-UHFFFAOYSA-N
M.W :	282.34	Pubchem ID :	162179
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	77.24
TPSA :	93.9 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) :	-8.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	-1.67
Log Po/w (MLOGP) :	-2.81
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	-0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.88
Solubility :	37.4 mg/ml ; 0.133 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	83.9 mg/ml ; 0.297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.97 mg/ml ; 0.00697 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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