103041-38-9|Ethyl 3-(pyridin-2-ylamino)propanoate

Introduction

CAS No. :	103041-38-9	MDL No. :	MFCD09833621
Formula :	C10H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UITNIDFEANEWPC-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	11984503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.06
TPSA :	51.22 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.32 mg/ml ; 0.00678 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.478 mg/ml ; 0.00246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0827 mg/ml ; 0.000426 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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

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