2-Chlorothiazole-5-carbonitrile

Introduction

CAS No. :	51640-36-9	MDL No. :	MFCD03012290
Formula :	C4HClN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAFLVXULMMAKMM-UHFFFAOYSA-N
M.W :	144.58	Pubchem ID :	1485222
Synonyms :		Chemical Name :	2-Chlorothiazole-5-carbonitrile

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.84
TPSA :	64.92 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.525 mg/ml ; 0.00363 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.159 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	1.54 mg/ml ; 0.0106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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