5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride

Introduction

CAS No. :	53885-35-1	MDL No. :	MFCD00079606
Formula :	C14H15Cl2NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTKNGOHFNXIVOS-UHFFFAOYSA-N
M.W :	300.25	Pubchem ID :	65335
Synonyms :	Ticlopidine (hydrochloride);Ticlopidine hydrochloride	Chemical Name :	5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.02
TPSA :	31.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.43
Log Po/w (WLOGP) :	4.08
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	5.03
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00462 mg/ml ; 0.0000154 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.81
Solubility :	0.00466 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00127 mg/ml ; 0.00000424 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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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