(R)-3-(6-((4-Chlorophenyl)sulfonamido)-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)propanoic acid

Introduction

CAS No. :	165538-40-9	MDL No. :	MFCD28411833
Formula :	C20H22ClNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWEOXFSBSQIWSY-MRXNPFEDSA-N
M.W :	407.91	Pubchem ID :	9938840
Synonyms :	S-18886;Triplion	Chemical Name :	(R)-3-(6-((4-Chlorophenyl)sulfonamido)-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.62
TPSA :	91.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00572 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.68
Solubility :	0.000847 mg/ml ; 0.00000208 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.87
Solubility :	0.0000549 mg/ml ; 0.000000135 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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