3-Fluoro-4-methylaniline

Introduction

CAS No. :	452-77-7	MDL No. :	MFCD00007762
Formula :	C7H8FN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGRHBBRSAFPBIN-UHFFFAOYSA-N
M.W :	125.14	Pubchem ID :	9957
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.77
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	2.56 mg/ml ; 0.0205 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	11.1 mg/ml ; 0.0887 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.273 mg/ml ; 0.00218 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H300-H312+H332-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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