(E)-O-(3-Chloroallyl)hydroxylamine

Introduction

CAS No. :	87851-77-2	MDL No. :	MFCD09951937
Formula :	C3H6ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGNHRRHYGMFKAQ-OWOJBTEDSA-N
M.W :	107.54	Pubchem ID :	158058
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	24.65
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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	31.6 mg/ml ; 0.294 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	30.2 mg/ml ; 0.281 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.3
Solubility :	53.3 mg/ml ; 0.495 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P321-P330-P405-P501	UN#:	2810
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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