(1-Hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl)diphosphonic acid

Introduction

CAS No. :	118072-93-8	MDL No. :	MFCD00867791
Formula :	C5H10N2O7P2	Boiling Point :	-
Linear Structure Formula :	(CCH2C3H4N2)(POOHO)(POOHOH)OH	InChI Key :	XRASPMIURGNCCH-UHFFFAOYSA-N
M.W :	272.09	Pubchem ID :	68740
Synonyms :	Zoledronate;CGP42446A;GP42446A;CGP-4244;ZA;ZOL 446;CGP 42446	Chemical Name :	(1-Hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl)diphosphonic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	51.47
TPSA :	172.73 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) :	-11.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.47
Log Po/w (XLOGP3) :	-4.31
Log Po/w (WLOGP) :	-1.12
Log Po/w (MLOGP) :	-3.54
Log Po/w (SILICOS-IT) :	-3.88
Consensus Log Po/w :	-2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.22
Solubility :	4530.0 mg/ml ; 16.6 mol/l
Class :	Highly soluble
Log S (Ali) :	1.29
Solubility :	5350.0 mg/ml ; 19.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.98
Solubility :	25700.0 mg/ml ; 94.4 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P405	UN#:	N/A
Hazard Statements:	H315-H319-H361	Packing Group:	N/A
GHS Pictogram:

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