4-(2-((6-Ethoxy-1H-benzo[d]imidazol-2-yl)thio)ethyl)morpholine hydrochloride

Introduction

CAS No. :	173352-39-1	MDL No. :	MFCD28167801
Formula :	C15H22ClN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYSRFAUFQZYTOV-UHFFFAOYSA-N
M.W :	343.87	Pubchem ID :	9862936
Synonyms :	CM346 hydrochloride;Afobazole (hydrochloride);SM-346;Fabomotizole hydrochloride	Chemical Name :	4-(2-((6-Ethoxy-1H-benzo[d]imidazol-2-yl)thio)ethyl)morpholine hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.9
TPSA :	75.68 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 :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0485 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-4.39
Solubility :	0.0141 mg/ml ; 0.0000409 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.01 mg/ml ; 0.0000292 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

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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