37159-60-7 3-Bromo-5-chloro-1,2,4-thiadiazole

Introduction

CAS No. :	37159-60-7	MDL No. :	MFCD00799287
Formula :	C2BrClN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXUWGEWQRCXJDC-UHFFFAOYSA-N
M.W :	199.46	Pubchem ID :	2725053
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	32.62
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.093 mg/ml ; 0.000466 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.059 mg/ml ; 0.000296 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.803 mg/ml ; 0.00403 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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