1080-32-6|Diethyl benzylphosphonate

Introduction

CAS No. :	1080-32-6	MDL No. :	MFCD00009078
Formula :	C11H17O3P	Boiling Point :	No data available
Linear Structure Formula :	C6H5CH2P(O)(OCH2CH3)2	InChI Key :	AIPRAPZUGUTQKX-UHFFFAOYSA-N
M.W :	228.22	Pubchem ID :	14122
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	61.47
TPSA :	45.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.36 mg/ml ; 0.00594 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.23 mg/ml ; 0.0054 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0293 mg/ml ; 0.000128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

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

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