(S)-2-Amino-3-hydroxypropanoic acid

Introduction

CAS No. :	56-45-1	MDL No. :	MFCD00064224
Formula :	C3H7NO3	Boiling Point :	-
Linear Structure Formula :	NH3CH(CH2OH)CO2	InChI Key :	MTCFGRXMJLQNBG-REOHCLBHSA-N
M.W :	105.09	Pubchem ID :	5951
Synonyms :	Serine;(S)-Serine	Chemical Name :	(S)-2-Amino-3-hydroxypropanoic acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	22.18
TPSA :	83.55 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) :	-9.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.18
Log Po/w (XLOGP3) :	-3.07
Log Po/w (WLOGP) :	-1.61
Log Po/w (MLOGP) :	-3.91
Log Po/w (SILICOS-IT) :	-1.45
Consensus Log Po/w :	-1.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.57
Solubility :	3950.0 mg/ml ; 37.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.88
Solubility :	7970.0 mg/ml ; 75.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.3
Solubility :	2080.0 mg/ml ; 19.8 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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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