2-Chloro-4-(4-fluorophenyl)thiazole

Introduction

CAS No. :	42445-38-5	MDL No. :	MFCD08446728
Formula :	C9H5ClFNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXAGIWOTZPAABI-UHFFFAOYSA-N
M.W :	213.66	Pubchem ID :	17490806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.52
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	4.72
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.25
Solubility :	0.012 mg/ml ; 0.0000561 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.58
Solubility :	0.00567 mg/ml ; 0.0000265 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00414 mg/ml ; 0.0000194 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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