Sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate

Introduction

CAS No. :	848318-25-2	MDL No. :	MFCD25976751
Formula :	C18H15N2NaO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFBMSTWZURKQOC-UHFFFAOYSA-M
M.W :	346.31	Pubchem ID :	68853159
Synonyms :	SSR	Chemical Name :	Sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.15
TPSA :	96.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.46
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	-0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.63
Solubility :	0.00811 mg/ml ; 0.0000234 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.64
Solubility :	0.000788 mg/ml ; 0.00000228 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.0129 mg/ml ; 0.0000372 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

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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