Ethyl 3-amino-3-(pyridin-3-yl)propanoate dihydrochloride

Introduction

CAS No. :	149498-96-4	MDL No. :	MFCD11053562
Formula :	C10H16Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GGANVLPLTUQZIF-UHFFFAOYSA-N
M.W :	267.15	Pubchem ID :	22608516
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.35
TPSA :	65.21 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	1.03 mg/ml ; 0.00385 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.809 mg/ml ; 0.00303 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.665 mg/ml ; 0.00249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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