6,7-Dihydro-4H-pyrano[4,3-d]thiazol-2-amine hydrochloride

Introduction

CAS No. :	623931-31-7	MDL No. :	MFCD05664040
Formula :	C6H9ClN2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEKDSMUYYQIGCO-UHFFFAOYSA-N
M.W :	192.67	Pubchem ID :	22224447
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.19
TPSA :	76.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.52 mg/ml ; 0.00791 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.843 mg/ml ; 0.00438 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	6.22 mg/ml ; 0.0323 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

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

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