3-(Benzyloxy)-5-bromopyridin-2-amine

Introduction

CAS No. :	754230-78-9	MDL No. :	MFCD11109946
Formula :	C12H11BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFNMAJBVWOHSSF-UHFFFAOYSA-N
M.W :	279.13	Pubchem ID :	20626554
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.32
TPSA :	48.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0696 mg/ml ; 0.000249 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.133 mg/ml ; 0.000476 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.18
Solubility :	0.00185 mg/ml ; 0.00000664 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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