2-Chloro-5-(chloromethyl)thiazole

Introduction

CAS No. :	105827-91-6	MDL No. :	MFCD01073549
Formula :	C4H3Cl2NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRMUIVKEHJSADG-UHFFFAOYSA-N
M.W :	168.04	Pubchem ID :	2763179
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 :	36.89
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.297 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.241 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.2 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P501-P273-P272-P260-P270-P202-P201-P264-P280-P391-P308+P313-P361+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	2922
Hazard Statements:	H311-H302-H314-H317-H341-H411	Packing Group:	Ⅱ
GHS Pictogram:

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