N-Boc-3-bromo-4-fluoroaniline

Introduction

CAS No. :	836619-77-3	MDL No. :	MFCD11975628
Formula :	C11H13BrFNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPHQSYXWFLVFDU-UHFFFAOYSA-N
M.W :	290.13	Pubchem ID :	53312481
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.35
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0554 mg/ml ; 0.000191 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0504 mg/ml ; 0.000174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.00976 mg/ml ; 0.0000337 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338-P361-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H315-H319-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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