Diethyl (bromodifluoromethyl)phosphonate

Introduction

CAS No. :	65094-22-6	MDL No. :	MFCD00069118
Formula :	C5H10BrF2O3P	Boiling Point :	-
Linear Structure Formula :	(C2H5O)2P(O)CF2Br	InChI Key :	QRADKVYIJIAENZ-UHFFFAOYSA-N
M.W :	267.01	Pubchem ID :	144101
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.99
TPSA :	45.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	2.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.28 mg/ml ; 0.0048 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	1.06 mg/ml ; 0.00396 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	1.01 mg/ml ; 0.00377 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.53

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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