5-Bromo-4-methylpyridine-2,3-diamine

Introduction

CAS No. :	41230-93-7	MDL No. :	MFCD08062974
Formula :	C6H8BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYWHWEYTENZRRF-UHFFFAOYSA-N
M.W :	202.05	Pubchem ID :	10125141
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.71
TPSA :	64.93 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.64 mg/ml ; 0.00811 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	3.0 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.567 mg/ml ; 0.00281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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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