2-(4-Bromophenyl)-N-hydroxyacetimidamide

Introduction

CAS No. :	422560-40-5	MDL No. :	MFCD05662829
Formula :	C8H9BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	229.07	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	51.04
TPSA :	56.11 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	1.57
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) :	-2.33
Solubility :	1.06 mg/ml ; 0.00464 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.4 mg/ml ; 0.00612 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.134 mg/ml ; 0.000586 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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