1-(4-Bromothiophen-2-yl)ethanamine hydrochloride

Introduction

CAS No. :	2244906-14-5	MDL No. :	MFCD32197986
Formula :	C6H9BrClNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDYVFPGCSXCBRM-UHFFFAOYSA-N
M.W :	242.56	Pubchem ID :	135337331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.46
TPSA :	54.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.17 mg/ml ; 0.000702 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.164 mg/ml ; 0.000675 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.608 mg/ml ; 0.00251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H318	Packing Group:	Ⅲ
GHS Pictogram:

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