O-(3,5-Dichlorophenyl)hydroxylamine

Introduction

CAS No. :	99907-90-1	MDL No. :	MFCD09029771
Formula :	C6H5Cl2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PCSYDOORDVYWPI-UHFFFAOYSA-N
M.W :	178.02	Pubchem ID :	11736040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.85
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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.102 mg/ml ; 0.000571 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0622 mg/ml ; 0.00035 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.174 mg/ml ; 0.000979 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P321-P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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