Methyl 4-((4-chlorobenzyl)oxy)thiophene-2-carboxylate

Introduction

CAS No. :	1708251-14-2	MDL No. :	MFCD26129653
Formula :	C13H11ClO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPTONVPHSOATOI-UHFFFAOYSA-N
M.W :	282.74	Pubchem ID :	97618287
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.15
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.59
TPSA :	63.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	3.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0196 mg/ml ; 0.0000692 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.92
Solubility :	0.00343 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.02
Solubility :	0.00271 mg/ml ; 0.00000959 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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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