(2-Amino-5-methylphenyl)phosphonic acid

Introduction

CAS No. :	69675-98-5	MDL No. :	MFCD20699745
Formula :	C7H10NO3P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFEPUKFABWDABK-UHFFFAOYSA-N
M.W :	187.13	Pubchem ID :	258360
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	47.49
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 :	Yes
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.25
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	7.05 mg/ml ; 0.0377 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	3.66 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	9.49 mg/ml ; 0.0507 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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