6-(Difluoromethoxy)pyridin-3-amine

Introduction

CAS No. :	317810-73-4	MDL No. :	MFCD11847318
Formula :	C6H6F2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZPYGFBASUNYEY-UHFFFAOYSA-N
M.W :	160.12	Pubchem ID :	45090984
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.24
TPSA :	48.14 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.58 mg/ml ; 0.00988 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.44 mg/ml ; 0.00899 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.59 mg/ml ; 0.00995 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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