Ethyl 3-(benzylamino)propanoate

Introduction

CAS No. :	23583-21-3	MDL No. :	MFCD00085541
Formula :	C12H17NO2	Boiling Point :	-
Linear Structure Formula :	C7H7NHC2H4CO2C2H5	InChI Key :	HCTJHQFFNDLDPF-UHFFFAOYSA-N
M.W :	207.27	Pubchem ID :	90196
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.53
TPSA :	38.33 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.66 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	2.66 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0146 mg/ml ; 0.0000706 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

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

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