(2-Bromoethyl)phosphonic acid

Introduction

CAS No. :	999-82-6	MDL No. :	MFCD00013957
Formula :	C2H6BrO3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFKXVERGWXHHIH-UHFFFAOYSA-N
M.W :	188.95	Pubchem ID :	3613627
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.59
TPSA :	67.34 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) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.2
Log Po/w (XLOGP3) :	-0.84
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	-0.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	84.3 mg/ml ; 0.446 mol/l
Class :	Very soluble
Log S (Ali) :	-0.09
Solubility :	152.0 mg/ml ; 0.806 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	73.2 mg/ml ; 0.387 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.91

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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