(Aminomethyl)phosphonic acid

Introduction

CAS No. :	1066-51-9	MDL No. :	MFCD00008105
Formula :	CH6NO3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGRVRXRGTBOSHW-UHFFFAOYSA-N
M.W :	111.04	Pubchem ID :	14017
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	20.62
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) :	-10.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.45
Log Po/w (XLOGP3) :	-4.72
Log Po/w (WLOGP) :	-0.92
Log Po/w (MLOGP) :	-2.45
Log Po/w (SILICOS-IT) :	-0.54
Consensus Log Po/w :	-1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.51
Solubility :	36000.0 mg/ml ; 324.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.39
Solubility :	270000.0 mg/ml ; 2430.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.27
Solubility :	2060.0 mg/ml ; 18.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.88

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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