Methyl2-chloro-4-thiazolecarboxylate

Introduction

CAS No. :	850429-61-7	MDL No. :	MFCD06659909
Formula :	C5H4ClNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PZLJTHDJLAXFAW-UHFFFAOYSA-N
M.W :	177.61	Pubchem ID :	7213135
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.4
TPSA :	67.43 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.559 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.127 mg/ml ; 0.000714 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.84 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

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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