2-Chloro-5-trifluoromethyl-[1,3,4]-thiadiazole

Introduction

CAS No. :	53645-98-0	MDL No. :	MFCD04972766
Formula :	C3ClF3N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXKUSPGMGMPURG-UHFFFAOYSA-N
M.W :	188.56	Pubchem ID :	13246789
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.92
TPSA :	54.02 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.351 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.18 mg/ml ; 0.000954 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.707 mg/ml ; 0.00375 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

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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