1-(4-Bromophenyl)prop-2-en-1-amine

Introduction

CAS No. :	688362-60-9	MDL No. :	MFCD11848501
Formula :	C9H10BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZXZSYYGFRUPTLU-UHFFFAOYSA-N
M.W :	212.09	Pubchem ID :	15890222
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.96
TPSA :	26.02 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.274 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.663 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.086 mg/ml ; 0.000406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501	UN#:	2735
Hazard Statements:	H314	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