4,5,6,7-Tetrahydrothieno[2,3-c]pyridine hydrochloride

Introduction

CAS No. :	28783-38-2	MDL No. :	MFCD08448167
Formula :	C7H10ClNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQEOIFRMJGFLQH-UHFFFAOYSA-N
M.W :	175.68	Pubchem ID :	25067333
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.63
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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	1.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.611 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	0.868 mg/ml ; 0.00494 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.531 mg/ml ; 0.00302 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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