4-(Chloromethyl)thiazole hydrochloride

Introduction

CAS No. :	7709-58-2	MDL No. :	MFCD02094738
Formula :	C4H5Cl2NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVTBASMQHFMANH-UHFFFAOYSA-N
M.W :	170.06	Pubchem ID :	2763289
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.84
TPSA :	41.13 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.368 mg/ml ; 0.00217 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.358 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	0.89 mg/ml ; 0.00524 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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