Methyl 3-((3-(dimethylamino)propyl)amino)propanoate

Introduction

CAS No. :	90796-69-3	MDL No. :	MFCD00461142
Formula :	C9H20N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WQKFFWPHFBTKLF-UHFFFAOYSA-N
M.W :	188.27	Pubchem ID :	3091356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.36
TPSA :	41.57 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.76

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 :	60.7 mg/ml ; 0.322 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	67.6 mg/ml ; 0.359 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.35 mg/ml ; 0.00716 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.68

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

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