2-Hydroxy-2-phosphono-3-(pyridin-3-yl)propanoic acid

Introduction

CAS No. :	152831-36-2	MDL No. :	MFCD20233001
Formula :	C8H10NO6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJVYPXVLXQXDHM-UHFFFAOYSA-N
M.W :	247.14	Pubchem ID :	10014835
Synonyms :	3-PEHPC	Chemical Name :	2-Hydroxy-2-phosphono-3-(pyridin-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	52.78
TPSA :	137.76 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) :	-9.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.75
Log Po/w (XLOGP3) :	-1.85
Log Po/w (WLOGP) :	-0.43
Log Po/w (MLOGP) :	-1.77
Log Po/w (SILICOS-IT) :	-1.48
Consensus Log Po/w :	-1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.22
Solubility :	149.0 mg/ml ; 0.602 mol/l
Class :	Very soluble
Log S (Ali) :	-0.52
Solubility :	73.9 mg/ml ; 0.299 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	175.0 mg/ml ; 0.706 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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