3-Aminopropylphosphonic acid

Introduction

CAS No. :	13138-33-5	MDL No. :	MFCD00008222
Formula :	C3H10NO3P	Boiling Point :	-
Linear Structure Formula :	H2NC3H6P(O)(OH)2	InChI Key :	GSZQTIFGANBTNF-UHFFFAOYSA-N
M.W :	139.09	Pubchem ID :	97587
Synonyms :	(3-Aminopropyl)phosphonic acid;3-APPA;NSC 133832;β-Aminopropylphosphonic Acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	30.23
TPSA :	93.36 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) :	-10.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.2
Log Po/w (XLOGP3) :	-4.46
Log Po/w (WLOGP) :	-0.49
Log Po/w (MLOGP) :	-1.29
Log Po/w (SILICOS-IT) :	-1.45
Consensus Log Po/w :	-1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.31
Solubility :	28100.0 mg/ml ; 202.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.12
Solubility :	182000.0 mg/ml ; 1310.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.42
Solubility :	370.0 mg/ml ; 2.66 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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