tert-Butyl (3-bromothiophen-2-yl)carbamate

Introduction

CAS No. :	85069-60-9	MDL No. :	MFCD12964064
Formula :	C9H12BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHWDDKRHHBHKGQ-UHFFFAOYSA-N
M.W :	278.17	Pubchem ID :	14143864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	62.26
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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0741 mg/ml ; 0.000266 mol/l
Class :	Soluble
Log S (Ali) :	-4.26
Solubility :	0.0153 mg/ml ; 0.000055 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0947 mg/ml ; 0.00034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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