Sodium 4-isopropylbenzenesulfonate

Introduction

CAS No. :	15763-76-5	MDL No. :	MFCD00137274
Formula :	C9H11NaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	222.24	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.03
TPSA :	65.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.67
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	-0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.469 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.21 mg/ml ; 0.000945 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.591 mg/ml ; 0.00266 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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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