180064-38-4 (1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl)diphosphonic acid

Introduction

CAS No. :	180064-38-4	MDL No. :	MFCD00890772
Formula :	C9H12N2O7P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VMMKGHQPQIEGSQ-UHFFFAOYSA-N
M.W :	322.15	Pubchem ID :	130956
Synonyms :		Chemical Name :	(1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl)diphosphonic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	68.14
TPSA :	172.21 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) :	-9.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.08
Log Po/w (XLOGP3) :	-2.2
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	-2.1
Log Po/w (SILICOS-IT) :	-3.21
Consensus Log Po/w :	-1.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	97.2 mg/ml ; 0.302 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	42.0 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.32
Solubility :	676.0 mg/ml ; 2.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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