(R)-1-(4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride

Introduction

CAS No. :	145821-59-6	MDL No. :	MFCD07369025
Formula :	C20H26ClNO2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUKARLAABCGMCN-PKLMIRHRSA-N
M.W :	412.01	Pubchem ID :	91274
Synonyms :	TGB hydrochloride;NO328 hydrochloride;Tiagabine;NO 328;NO 050328;HSDB 7527;Gabatril;(R)-Tiagabine;ABT-569;Tiagabine (hydrochloride);Gabitril hydrochloride;NO050328 hydrochloride;Tiagabine hydrochloride	Chemical Name :	(R)-1-(4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.6
TPSA :	97.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	5.47
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	6.41
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0144 mg/ml ; 0.0000349 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.17
Solubility :	0.00279 mg/ml ; 0.00000678 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.00477 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.06

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

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