1-(3-Chlorobenzo[b]thiophen-2-yl)-N-methylmethanamine hydrochloride

Introduction

CAS No. :	132740-14-8	MDL No. :	MFCD13193901
Formula :	C10H11Cl2NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PMEJFFOMRHLMJM-UHFFFAOYSA-N
M.W :	248.17	Pubchem ID :	14690819
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.37
TPSA :	40.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.77
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0198 mg/ml ; 0.0000799 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.31
Solubility :	0.0122 mg/ml ; 0.0000491 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.81
Solubility :	0.00385 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.35

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

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