Dibenzyl phosphonate

Introduction

CAS No. :	17176-77-1	MDL No. :	MFCD00004774
Formula :	C14H15O3P	Boiling Point :	No data available
Linear Structure Formula :	(C6H5CH2O)2PH(O)	InChI Key :	RQKYHDHLEMEVDR-UHFFFAOYSA-N
M.W :	262.24	Pubchem ID :	6334615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.87
TPSA :	59.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.205 mg/ml ; 0.000782 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.122 mg/ml ; 0.000465 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.00156 mg/ml ; 0.00000596 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.75

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

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