N-Boc-2-Amino-5-bromo[1,3,4]thiadiazole

Introduction

CAS No. :	1048358-33-3	MDL No. :	MFCD11848382
Formula :	C7H10BrN3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FVENMKPZBGIYPA-UHFFFAOYSA-N
M.W :	280.14	Pubchem ID :	53401478
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.85
TPSA :	92.35 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.268 mg/ml ; 0.000955 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0381 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.53 mg/ml ; 0.00189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.18

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

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