2-Chloro-6,7-dihydro-4H-pyrano[4,3-d]thiazole

Introduction

CAS No. :	259810-13-4	MDL No. :	MFCD13189990
Formula :	C6H6ClNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTSMTJZXDAFYOI-UHFFFAOYSA-N
M.W :	175.64	Pubchem ID :	22710146
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.83
TPSA :	50.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.783 mg/ml ; 0.00446 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.8 mg/ml ; 0.00455 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.586 mg/ml ; 0.00333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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

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