3-(Difluoromethoxy)aniline

Introduction

CAS No. :	22236-08-4	MDL No. :	MFCD00236221
Formula :	C7H7F2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RSOFZRXRIPVBBM-UHFFFAOYSA-N
M.W :	159.13	Pubchem ID :	2774110
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.44
TPSA :	35.25 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.83 mg/ml ; 0.00522 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	0.911 mg/ml ; 0.00572 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.674 mg/ml ; 0.00424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P370+P378-P403+P235-P501	UN#:
Hazard Statements:	H227-H302+H312+H332	Packing Group:
GHS Pictogram:

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