(S)-2-(Butylsulfonamido)-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid

Introduction

CAS No. :	144494-65-5	MDL No. :	MFCD05237246
Formula :	C22H36N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COKMIXFXJJXBQG-NRFANRHFSA-N
M.W :	440.60	Pubchem ID :	60947
Synonyms :	L700462;MK383	Chemical Name :	(S)-2-(Butylsulfonamido)-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	14
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	123.34
TPSA :	113.11 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) :	-7.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	-0.59
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.886 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.171 mg/ml ; 0.000389 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.26
Solubility :	0.000244 mg/ml ; 0.000000555 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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