(Dichloromethylene)diphosphonic acid

Introduction

CAS No. :	10596-23-3	MDL No. :	MFCD00867075
Formula :	CH4Cl2O6P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACSIXWWBWUQEHA-UHFFFAOYSA-N
M.W :	244.89	Pubchem ID :	25419
Synonyms :	Clodronate	Chemical Name :	(Dichloromethylene)diphosphonic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	38.53
TPSA :	134.68 Ų

Pharmacokinetics

GI absorption :	High
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) :	-9.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.39
Log Po/w (XLOGP3) :	-2.07
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	-1.82
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	-0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.08
Solubility :	293.0 mg/ml ; 1.2 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.23
Solubility :	144.0 mg/ml ; 0.587 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.1
Solubility :	3060.0 mg/ml ; 12.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.65

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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