54903-50-3 4,5,6,7-Tetrahydrothieno[3,2-c]pyridine

Introduction

CAS No. :	54903-50-3	MDL No. :	MFCD03839944
Formula :	C7H9NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OGUWOLDNYOTRBO-UHFFFAOYSA-N
M.W :	139.22	Pubchem ID :	3085076
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	43.66
TPSA :	40.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	2.37 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	4.65 mg/ml ; 0.0334 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.42 mg/ml ; 0.00302 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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