N-BOC-4-bromo-3-methylaniline

Introduction

CAS No. :	654056-82-3	MDL No. :	MFCD21170329
Formula :	C12H16BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GIPPMBXUPCAXHC-UHFFFAOYSA-N
M.W :	286.16	Pubchem ID :	59822380
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.35
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0155 mg/ml ; 0.000054 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.7
Solubility :	0.00566 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00748 mg/ml ; 0.0000261 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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