1-(3-Bromophenyl)-N,N-dimethylmethanamine

Introduction

CAS No. :	4885-18-1	MDL No. :	MFCD04117937
Formula :	C9H12BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NENUHAOLAJUKLM-UHFFFAOYSA-N
M.W :	214.10	Pubchem ID :	4341665
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.62
TPSA :	3.24 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) :	-9.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	-2.8
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.32
Solubility :	452.0 mg/ml ; 2.11 mol/l
Class :	Highly soluble
Log S (Ali) :	3.29
Solubility :	414000.0 mg/ml ; 1930.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0362 mg/ml ; 0.000169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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