115473-15-9 5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one hydrochloride

Introduction

CAS No. :	115473-15-9	MDL No. :	MFCD11111130
Formula :	C7H10ClNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUQKTVAKLPDUAW-UHFFFAOYSA-N
M.W :	191.68	Pubchem ID :	23435874
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.53
TPSA :	54.4 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	6.99 mg/ml ; 0.0365 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	8.21 mg/ml ; 0.0428 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	8.06 mg/ml ; 0.0421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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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