N-Ethyl-4-bromobenzylamine

Introduction

CAS No. :	856795-95-4	MDL No. :	MFCD07404997
Formula :	C9H12BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RVGAYUIZZCACIV-UHFFFAOYSA-N
M.W :	214.10	Pubchem ID :	4716477
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 :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.238 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.836 mg/ml ; 0.0039 mol/l
Class :	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 :	1.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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