tert-Butyl (4,5-dibromothiophen-2-yl)carbamate

Introduction

CAS No. :	943321-93-5	MDL No. :	MFCD25969363
Formula :	C9H11Br2NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPHMSSAQZWZVFM-UHFFFAOYSA-N
M.W :	357.06	Pubchem ID :	70312710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.96
TPSA :	66.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00721 mg/ml ; 0.0000202 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.33
Solubility :	0.00168 mg/ml ; 0.0000047 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0188 mg/ml ; 0.0000527 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.21

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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