(Nitrilotris(methylene))triphosphonic acid

Introduction

CAS No. :	6419-19-8	MDL No. :	MFCD00002138
Formula :	C3H12NO9P3	Boiling Point :	No data available
Linear Structure Formula :	(H2O3PCH2)2NCH2PO3H2	InChI Key :	YDONNITUKPKTIG-UHFFFAOYSA-N
M.W :	299.05	Pubchem ID :	16698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	10.0
Num. H-bond donors :	6.0
Molar Refractivity :	52.39
TPSA :	205.26 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) :	-10.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.55
Log Po/w (XLOGP3) :	-3.53
Log Po/w (WLOGP) :	-1.31
Log Po/w (MLOGP) :	-3.84
Log Po/w (SILICOS-IT) :	-4.32
Consensus Log Po/w :	-2.71

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.93
Solubility :	2520.0 mg/ml ; 8.43 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.2
Solubility :	189.0 mg/ml ; 0.633 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.98
Solubility :	282000.0 mg/ml ; 944.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.28

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine