O-(4-Fluorobenzyl)hydroxylamine hydrochloride

Introduction

CAS No. :	51572-89-5	MDL No. :	MFCD01114581
Formula :	C7H9ClFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZNDOVGYWWHJBB-UHFFFAOYSA-N
M.W :	177.60	Pubchem ID :	12800721
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	42.12
TPSA :	35.25 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.556 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.677 mg/ml ; 0.00381 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.651 mg/ml ; 0.00366 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P264-P280-P370+P378-P337+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine