4-Bromo-2-ethylaniline hydrochloride

Introduction

CAS No. :	30273-22-4	MDL No. :	MFCD00156127
Formula :	C8H11BrClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFDYCSLRMHWHGD-UHFFFAOYSA-N
M.W :	236.54	Pubchem ID :	2801282
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.28
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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0321 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.041 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0486 mg/ml ; 0.000206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.35

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

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