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

Introduction

CAS No. :	55142-85-3	MDL No. :	MFCD00661081
Formula :	C14H14ClNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHWBOXQYWZNQIN-UHFFFAOYSA-N
M.W :	263.79	Pubchem ID :	5472
Synonyms :	PCR 5332	Chemical Name :	5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

Physicochemical Properties

Num. heavy atoms :	17
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 :	78.06
TPSA :	31.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	5.03
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0205 mg/ml ; 0.0000778 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.98
Solubility :	0.0277 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00112 mg/ml ; 0.00000424 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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