Sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

Introduction

CAS No. :	67920-52-9	MDL No. :	MFCD09037393
Formula :	C9H9NaO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMMKVDBZTXUHFO-UHFFFAOYSA-M
M.W :	220.15	Pubchem ID :	23711819
Synonyms :	(Rac)-Danshensu sodium;(Rac)-Tanshinol sodium;Danshensu sodium;Danshensu (sodium salt);Sodium Danshensu	Chemical Name :	Sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.06
TPSA :	100.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.95
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	-1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	14.6 mg/ml ; 0.0665 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	7.62 mg/ml ; 0.0346 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.5
Solubility :	69.0 mg/ml ; 0.313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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

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