(R)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid

Introduction

CAS No. :	76822-21-4	MDL No. :	MFCD09038703
Formula :	C9H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAFLSMZLRSPALU-MRVPVSSYSA-N
M.W :	198.17	Pubchem ID :	11600642
Synonyms :	Salvianic acid A;Dan shen suan A	Chemical Name :	(R)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	48.0
TPSA :	97.99 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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	17.2 mg/ml ; 0.0867 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	7.86 mg/ml ; 0.0397 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.5
Solubility :	62.1 mg/ml ; 0.313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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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