4-Bromo-2,6-diisopropylaniline

Introduction

CAS No. :	80058-84-0	MDL No. :	MFCD09743895
Formula :	C12H18BrN	Boiling Point :	No data available
Linear Structure Formula :	H2NC6H2(Br)(CH(CH3)2)2	InChI Key :	QAQRHTYPYQPBSX-UHFFFAOYSA-N
M.W :	256.18	Pubchem ID :	11780114
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.71
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.25
Solubility :	0.0145 mg/ml ; 0.0000566 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.44
Solubility :	0.0094 mg/ml ; 0.0000367 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00739 mg/ml ; 0.0000288 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312	UN#:
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:
GHS Pictogram:

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