2-(Phosphonomethyl)pentanedioic acid

Introduction

CAS No. :	173039-10-6	MDL No. :	MFCD00940167
Formula :	C6H11O7P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ISEYJGQFXSTPMQ-UHFFFAOYSA-N
M.W :	226.12	Pubchem ID :	10130754
Synonyms :	2-(Phosphonomethyl)pentanedioic acid	Chemical Name :	2-(Phosphonomethyl)pentanedioic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	45.49
TPSA :	141.94 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.47
Log Po/w (XLOGP3) :	-2.21
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	-1.07
Log Po/w (SILICOS-IT) :	-1.7
Consensus Log Po/w :	-1.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.55
Solubility :	796.0 mg/ml ; 3.52 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.24
Solubility :	131.0 mg/ml ; 0.577 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.23
Solubility :	3880.0 mg/ml ; 17.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.9

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

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