2-Chloro-5-aminomethylthiazole

Introduction

CAS No. :	120740-08-1	MDL No. :	MFCD08705904
Formula :	C4H5ClN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KCDQBIMJBRASQE-UHFFFAOYSA-N
M.W :	148.61	Pubchem ID :	10154129
Synonyms :		Chemical Name :	2-Chloro-5-aminomethylthiazole

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.8
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	3.19 mg/ml ; 0.0215 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.35 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	1.72 mg/ml ; 0.0116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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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