O-(4-Methoxybenzyl)hydroxylamine hydrochloride

Introduction

CAS No. :	876-33-5	MDL No. :	MFCD01114582
Formula :	C8H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHEZQYZJFCIQQA-UHFFFAOYSA-N
M.W :	189.64	Pubchem ID :	120425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.8
TPSA :	46.1 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	-2.78
Log Po/w (MLOGP) :	-2.22
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	-0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.06 mg/ml ; 0.00559 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.01 mg/ml ; 0.00533 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.961 mg/ml ; 0.00507 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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

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