4-Bromo-N-isopropylaniline

Introduction

CAS No. :	121086-19-9	MDL No. :	MFCD08691756
Formula :	C9H12BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GCAYZUSDLCJJAW-UHFFFAOYSA-N
M.W :	214.10	Pubchem ID :	10488798
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.06
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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.109 mg/ml ; 0.000511 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.299 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0158 mg/ml ; 0.000074 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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