Methylenediphosphonic acid

Introduction

CAS No. :	1984-15-2	MDL No. :	MFCD00002139
Formula :	CH6O6P2	Boiling Point :	-
Linear Structure Formula :	(HO)2P(O)CH2PO(OH)2	InChI Key :	MBKDYNNUVRNNRF-UHFFFAOYSA-N
M.W :	176.00	Pubchem ID :	16124
Synonyms :	Methylenediphosphonic acid	Chemical Name :	Methylenediphosphonic acid

Physicochemical Properties

Num. heavy atoms :	9
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 :	28.9
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) :	-9.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.49
Log Po/w (XLOGP3) :	-3.33
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-2.99
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	-1.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.3
Solubility :	3500.0 mg/ml ; 19.9 mol/l
Class :	Highly soluble
Log S (Ali) :	1.08
Solubility :	2100.0 mg/ml ; 11.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.98
Solubility :	16900.0 mg/ml ; 95.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.97

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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