23788-74-1 (R)-(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate

Introduction

CAS No. :	23788-74-1	MDL No. :	MFCD00063233
Formula :	C13H18O5S	Boiling Point :	-
Linear Structure Formula :	CH3C6H4SO3CH2C3H3O2(CH3)2	InChI Key :	SRKDUHUULIWXFT-LLVKDONJSA-N
M.W :	286.34	Pubchem ID :	6993835
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.72
TPSA :	70.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.524 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.341 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0579 mg/ml ; 0.000202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.81

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

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