Sodium (S)-2-hydroxy-2-(8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl)butanoate

Introduction

CAS No. :	25387-67-1	MDL No. :	MFCD01745315
Formula :	C20H17N2NaO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	388.35	Pubchem ID :	-
Synonyms :		Chemical Name :	Sodium (S)-2-hydroxy-2-(8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl)butanoate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.14
TPSA :	115.48 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) :	-8.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.02
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	-1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.513 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.683 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00938 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.81

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	1544
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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