Methyl 2-(benzylamino)-3-hydroxypropanoate

Introduction

CAS No. :	144001-42-3	MDL No. :	MFCD18651713
Formula :	C11H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMZGWPPEZCREPP-UHFFFAOYSA-N
M.W :	209.24	Pubchem ID :	11117294
Synonyms :		Chemical Name :	Methyl 2-(benzylamino)-3-hydroxypropanoate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.88
TPSA :	58.56 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.75 mg/ml ; 0.00838 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.672 mg/ml ; 0.00321 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.32 mg/ml ; 0.00153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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