Diethyl [(4-methylbenzenesulfonyl)methyl]-phosphonate

Introduction

CAS No. :	60682-95-3	MDL No. :	MFCD28369627
Formula :	C12H19O5PS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBFOEWHXHLPENT-UHFFFAOYSA-N
M.W :	306.32	Pubchem ID :	14245582
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.56
TPSA :	87.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.928 mg/ml ; 0.00303 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.269 mg/ml ; 0.000878 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0201 mg/ml ; 0.0000655 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.53

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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