4-[(Methylamino)methyl]pyrocatechol Hydrobromide

Introduction

CAS No. :	1025423-95-3	MDL No. :	MFCD26045226
Formula :	C8H12BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PRTZQGUEQQHXPC-UHFFFAOYSA-N
M.W :	234.09	Pubchem ID :	74787744
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	53.1
TPSA :	52.49 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 :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.466 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.611 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.97 mg/ml ; 0.00841 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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