N-Ethyl-3-bromobenzylamine

Introduction

CAS No. :	90389-91-6	MDL No. :	MFCD07405019
Formula :	C9H12BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZKUHSZJORZCOFE-UHFFFAOYSA-N
M.W :	214.10	Pubchem ID :	457589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.52
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	-2.9
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	1.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.45
Solubility :	609.0 mg/ml ; 2.84 mol/l
Class :	Highly soluble
Log S (Ali) :	3.21
Solubility :	344000.0 mg/ml ; 1610.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00669 mg/ml ; 0.0000313 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2810
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine