4,5,6,7-Tetrahydro-thiazolo[5,4-c]pyridin-2-ylamine

Introduction

CAS No. :	97817-23-7	MDL No. :	MFCD06657759
Formula :	C6H9N3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YYZRTZLOUDOIGR-UHFFFAOYSA-N
M.W :	155.22	Pubchem ID :	13519687
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 :	2.0
Molar Refractivity :	45.86
TPSA :	79.18 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	9.29 mg/ml ; 0.0599 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	7.83 mg/ml ; 0.0505 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.45 mg/ml ; 0.0158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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

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