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

Introduction

CAS No. :	174265-97-5	MDL No. :	MFCD17171014
Formula :	C6H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	URABTPLPEKSFHH-RXMQYKEDSA-N
M.W :	130.14	Pubchem ID :	22870961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.78
TPSA :	57.53 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	18.3 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	4.91 mg/ml ; 0.0377 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.31
Solubility :	263.0 mg/ml ; 2.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H318-H335	Packing Group:	N/A
GHS Pictogram:

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