2-Bromo-4-fluoro-N-methylaniline

Introduction

CAS No. :	1037138-94-5	MDL No. :	MFCD09745406
Formula :	C7H7BrFN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	204.04	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.41
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.134 mg/ml ; 0.000655 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.506 mg/ml ; 0.00248 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.0217 mg/ml ; 0.000106 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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