Ethyl 3-amino-3-phenylpropanoate

Introduction

CAS No. :	6335-76-8	MDL No. :	MFCD00749016
Formula :	C11H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NUWRDXMXYDWUAN-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	236379
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.63
TPSA :	52.32 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.87 mg/ml ; 0.00968 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.02 mg/ml ; 0.00526 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.204 mg/ml ; 0.00106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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