2-Chlorothiazole-5-carbaldehyde

Introduction

CAS No. :	95453-58-0	MDL No. :	MFCD01568717
Formula :	C4H2ClNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKCBQQXHFIDIIG-UHFFFAOYSA-N
M.W :	147.58	Pubchem ID :	1479765
Synonyms :		Chemical Name :	2-Chlorothiazole-5-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.51
TPSA :	58.2 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.871 mg/ml ; 0.0059 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.418 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.14 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317-H319	Packing Group:	N/A
GHS Pictogram:

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