Diethyl 4-bromobenzylphosphonate

Introduction

CAS No. :	38186-51-5	MDL No. :	MFCD05663693
Formula :	C11H16BrO3P	Boiling Point :	-
Linear Structure Formula :	BrC6H4CH2PO(OC2H5)2	InChI Key :	IPTXXSZUISGKCJ-UHFFFAOYSA-N
M.W :	307.12	Pubchem ID :	11077666
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.17
TPSA :	45.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.175 mg/ml ; 0.000569 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.208 mg/ml ; 0.000676 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00581 mg/ml ; 0.0000189 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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