31618-90-3 (Diethoxyphosphoryl)methyl 4-methylbenzenesulfonate

Introduction

CAS No. :	31618-90-3	MDL No. :	MFCD03412078
Formula :	C12H19O6PS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOEFFQWLRUBDME-UHFFFAOYSA-N
M.W :	322.31	Pubchem ID :	4193599
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.65
TPSA :	97.09 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.864 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.161 mg/ml ; 0.000499 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0391 mg/ml ; 0.000121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.61

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine