5-Bromo-3-(difluoromethoxy)pyridin-2-amine

Introduction

CAS No. :	947249-13-0	MDL No. :	MFCD12405789
Formula :	C6H5BrF2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KSCDCUDCOXNYJD-UHFFFAOYSA-N
M.W :	239.02	Pubchem ID :	42609056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	42.94
TPSA :	48.14 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.304 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.413 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.32 mg/ml ; 0.00134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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