26447-85-8|Methyl 2-hydroxy-2,2-di(thiophen-2-yl)acetate

Introduction

CAS No. :	26447-85-8	MDL No. :	MFCD08458380
Formula :	C11H10O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYHWYWHVEQQDMO-UHFFFAOYSA-N
M.W :	254.33	Pubchem ID :	11414137
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.59
TPSA :	103.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.306 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0349 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.25 mg/ml ; 0.000984 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.1

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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