5-(4-Bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-amine

Introduction

CAS No. :	299937-74-9	MDL No. :	MFCD09999212
Formula :	C8H5BrFN3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSJYTTRMHZPUTO-UHFFFAOYSA-N
M.W :	274.11	Pubchem ID :	17603832
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.41
TPSA :	80.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0671 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.0439 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0169 mg/ml ; 0.0000615 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

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

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