2240-41-7 Dimethyl phenylphosphonate

Introduction

CAS No. :	2240-41-7	MDL No. :	MFCD00059292
Formula :	C8H11O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXDOANYFRLHSML-UHFFFAOYSA-N
M.W :	186.15	Pubchem ID :	75234
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.58
TPSA :	45.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	1.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.2 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	6.04 mg/ml ; 0.0324 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.397 mg/ml ; 0.00213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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