1-(3-Bromophenyl)-N-methylmethanamine

Introduction

CAS No. :	67344-77-8	MDL No. :	MFCD04507522
Formula :	C8H10BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QCEANFBGRBLXHN-UHFFFAOYSA-N
M.W :	200.08	Pubchem ID :	457588
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.72
TPSA :	12.03 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) :	-9.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	-3.26
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.66
Solubility :	917.0 mg/ml ; 4.58 mol/l
Class :	Highly soluble
Log S (Ali) :	3.58
Solubility :	759000.0 mg/ml ; 3790.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.016 mg/ml ; 0.0000798 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
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