4-(Aminomethyl)benzene-1,2-diol hydrobromide

Introduction

CAS No. :	16290-26-9	MDL No. :	MFCD00012859
Formula :	C7H10BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVFZTXFCZAXSHN-UHFFFAOYSA-N
M.W :	220.06	Pubchem ID :	13343562
Synonyms :	3,4-Dihydroxybenzylamine hydrobromide;NSC 263475 hydrobromide	Chemical Name :	4-(Aminomethyl)benzene-1,2-diol hydrobromide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	48.2
TPSA :	66.48 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.891 mg/ml ; 0.00405 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.987 mg/ml ; 0.00449 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	12.0 mg/ml ; 0.0543 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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