4,5-Difluoro-2-methylaniline

Introduction

CAS No. :	875664-57-6	MDL No. :	MFCD08062378
Formula :	C7H7F2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HKAMTWLPOCYTMX-UHFFFAOYSA-N
M.W :	143.13	Pubchem ID :	18727725
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.73
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.698 mg/ml ; 0.00488 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	1.51 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.157 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

Signal Word:	Warning	Class:
Precautionary Statements:	P262-P280-P301+P310-P304+P340-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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