Sodium (S)-2-(4-(2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentan

Introduction

CAS No. :	150399-23-8	MDL No. :
Formula :	C20H19N5Na2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYDXNILOWQXUOF-GXKRWWSZSA-L
M.W :	471.37	Pubchem ID :	135413520
Synonyms :	LY231514 disodium	Chemical Name :	Sodium (S)-2-(4-(2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.25
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	107.26
TPSA :	196.92 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-29.65
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	-1.99
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	-5.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	1.25 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0574 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00571 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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