tert-Butyl (3-bromo-1,2,4-thiadiazol-5-yl)carbamate

Introduction

CAS No. :	1101173-94-7	MDL No. :	MFCD13195406
Formula :	C7H10BrN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWMVCPHORZZSJE-UHFFFAOYSA-N
M.W :	280.14	Pubchem ID :	44604453
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.152 mg/ml ; 0.000543 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.015 mg/ml ; 0.0000535 mol/l
Class :	Moderately 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 :	3.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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