4-Fluoro-N-methylaniline

Introduction

CAS No. :	459-59-6	MDL No. :	MFCD00017942
Formula :	C7H8FN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VLWRKVBQUANIGI-UHFFFAOYSA-N
M.W :	125.14	Pubchem ID :	68024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	35.71
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) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.397 mg/ml ; 0.00317 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	0.788 mg/ml ; 0.0063 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.106 mg/ml ; 0.000847 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P302+P352-P305+P351+P338+P310	UN#:	2810
Hazard Statements:	H301-H315-H317-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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