O-(But-3-en-2-yl)hydroxylamine hydrochloride

Introduction

CAS No. :	71350-16-8	MDL No. :	MFCD09838140
Formula :	C4H10ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHWRUHZKMMUWFG-UHFFFAOYSA-N
M.W :	123.58	Pubchem ID :	12498588
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.63
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	7.49 mg/ml ; 0.0606 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	3.77 mg/ml ; 0.0305 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	113.0 mg/ml ; 0.912 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
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