6-(tert-Butyl)-2-(furan-2-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid

Introduction

CAS No. :	407587-33-1	MDL No. :	MFCD02919058
Formula :	C18H21NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACLUEOBQFRYTQS-UHFFFAOYSA-N
M.W :	347.43	Pubchem ID :	2898877
Synonyms :	CaCC(inh)-A01;TMEM16 Blocker I;CaCC(inh)-A01, TMEM16 Blocker I.	Chemical Name :	6-(tert-Butyl)-2-(furan-2-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.16
TPSA :	107.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	5.1
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	3.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.19
Solubility :	0.00227 mg/ml ; 0.00000653 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.11
Solubility :	0.0000272 mg/ml ; 0.0000000782 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00522 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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