(R)-7-Chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide hydrochloride

Introduction

CAS No. :	550999-74-1	MDL No. :	MFCD23098774
Formula :	C16H18Cl2N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	357.30	Pubchem ID :	-
Synonyms :	EVP-6124 hydrochloride;EVP-6124 (hydrochloride);Encenicline hydrochloride	Chemical Name :	(R)-7-Chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.22
TPSA :	60.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.6
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.06
Solubility :	0.00313 mg/ml ; 0.00000875 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.6
Solubility :	0.000904 mg/ml ; 0.00000253 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00634 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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