(R)-2-Hydroxy-N,N-dimethyl-3-((2-((1-(5-methylfuran-2-yl)propyl)amino)-3,4-dioxocyclobut-1-en-1-yl)a

Introduction

CAS No. :	473727-83-2	MDL No. :	MFCD16628072
Formula :	C21H23N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXIUEIPPLAFSDF-CYBMUJFWSA-N
M.W :	397.42	Pubchem ID :	9865554
Synonyms :	SCH 527123;MK-7123;Navarixin monohydrate;PS-291822	Chemical Name :	SCH-527123

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.29
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	106.84
TPSA :	111.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0389 mg/ml ; 0.0000978 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.00303 mg/ml ; 0.00000763 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.72
Solubility :	0.000749 mg/ml ; 0.00000188 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.14

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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