Sodium 2-phenyl-1H-indole-5-sulfonate

Introduction

CAS No. :	119205-39-9	MDL No. :	MFCD04972100
Formula :	C14H10NNaO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OZUOUVQBVVZVRG-UHFFFAOYSA-M
M.W :	295.29	Pubchem ID :	24802465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.74
TPSA :	81.37 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.23
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	-0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0671 mg/ml ; 0.000227 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0455 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00209 mg/ml ; 0.00000708 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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