(R)-2-(Benzylamino)-3-hydroxypropanoic acid

Introduction

CAS No. :	106910-77-4	MDL No. :	MFCD12198844
Formula :	C10H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTSBUHPWELFRGB-SECBINFHSA-N
M.W :	195.22	Pubchem ID :	13543366
Synonyms :		Chemical Name :	(R)-2-(Benzylamino)-3-hydroxypropanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	51.56
TPSA :	69.56 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) :	-8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	-1.66
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	-0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	72.1 mg/ml ; 0.369 mol/l
Class :	Very soluble
Log S (Ali) :	-0.02
Solubility :	188.0 mg/ml ; 0.964 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.52 mg/ml ; 0.00776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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

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