60815-18-1 Diethyl 3-methoxybenzylphosphonate

Introduction

CAS No. :	60815-18-1	MDL No. :	MFCD08276363
Formula :	C12H19O4P	Boiling Point :	No data available
Linear Structure Formula :	CH3OC6H4CH2PO(OC2H5)2	InChI Key :	IGGMUQNGGBRXFB-UHFFFAOYSA-N
M.W :	258.25	Pubchem ID :	10611200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.96
TPSA :	54.57 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.32 mg/ml ; 0.0051 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.959 mg/ml ; 0.00371 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0249 mg/ml ; 0.0000964 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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