Sodium 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonate

Introduction

CAS No. :	69659-80-9	MDL No. :	MFCD09028094
Formula :	C19H17NaO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZEZEAABTDXEHR-UHFFFAOYSA-M
M.W :	396.39	Pubchem ID :	23669322
Synonyms :	Sodium Tanshinone IIA sulfonate;Tanshinone IIA sodium sulfonate;DS-201;Danshen-201;Tanshinone II A sulfonate;TIIAS;Sulfotanshinone sodium II-A;Tanshinone IIA sulfonate (sodium salt)	Chemical Name :	Sodium 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.37
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.71
TPSA :	112.86 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.97
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	4.23
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00826 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00138 mg/ml ; 0.00000347 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.01
Solubility :	0.000388 mg/ml ; 0.000000979 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.83

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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