63995-70-0 Sodium 3,3',3''-phosphinetriyltribenzenesulfonate

Introduction

CAS No. :	63995-70-0	MDL No. :	MFCD00145472
Formula :	C18H12Na3O9PS3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYAJTCUQMQREFZ-UHFFFAOYSA-K
M.W :	568.42	Pubchem ID :	6099338
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	109.17
TPSA :	210.33 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-37.95
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	-6.1

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0723 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (Ali) :	-4.85
Solubility :	0.00803 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.41
Solubility :	0.0022 mg/ml ; 0.00000387 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.52

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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