Methyl 6-amino-3,5-dibromopicolinate

Introduction

CAS No. :	443956-21-6	MDL No. :	MFCD13195771
Formula :	C7H6Br2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLNKFHZYSZFLTL-UHFFFAOYSA-N
M.W :	309.94	Pubchem ID :	10495131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	55.32
TPSA :	65.21 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.164 mg/ml ; 0.000531 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.265 mg/ml ; 0.000854 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.115 mg/ml ; 0.000371 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

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

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