(3-Amino-1-hydroxypropane-1,1-diyl)bis(phosphonic acid)

Introduction

CAS No. :	40391-99-9	MDL No. :	MFCD00168777
Formula :	C3H11NO7P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRUUGTRCQOWXEG-UHFFFAOYSA-N
M.W :	235.07	Pubchem ID :	4674
Synonyms :		Chemical Name :	(3-Amino-1-hydroxypropane-1,1-diyl)bis(phosphonic acid)

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	42.42
TPSA :	180.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-12.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.92
Log Po/w (XLOGP3) :	-6.9
Log Po/w (WLOGP) :	-1.66
Log Po/w (MLOGP) :	-3.41
Log Po/w (SILICOS-IT) :	-3.43
Consensus Log Po/w :	-3.47

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	3.31
Solubility :	484000.0 mg/ml ; 2060.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.81
Solubility :	1520000.0 mg/ml ; 6450.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.45
Solubility :	66600.0 mg/ml ; 283.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.84

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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