N-Boc-2-(5-bromo-2-thienyl)ethanamine

Introduction

CAS No. :	885279-60-7	MDL No. :	MFCD07371534
Formula :	C11H16BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DXBJSPGRHGHJQU-UHFFFAOYSA-N
M.W :	306.22	Pubchem ID :	71819660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.55
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.34
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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0422 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (Ali) :	-4.72
Solubility :	0.00589 mg/ml ; 0.0000192 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0166 mg/ml ; 0.0000542 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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