3-(Dimethylamino)propanoic acid hydrochloride

Introduction

CAS No. :	14788-12-6	MDL No. :	MFCD02093464
Formula :	C5H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTNKXYWGZCNBCH-UHFFFAOYSA-N
M.W :	153.61	Pubchem ID :	11586327
Synonyms :		Chemical Name :	3-(Dimethylamino)propanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.78
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.72
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	-0.58
Consensus Log Po/w :	-0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.49
Solubility :	474.0 mg/ml ; 3.08 mol/l
Class :	Highly soluble
Log S (Ali) :	1.38
Solubility :	3700.0 mg/ml ; 24.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	116.0 mg/ml ; 0.757 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:	H319	Packing Group:	N/A
GHS Pictogram:

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