N-(4-Methoxybenzyl)hydroxylamine

Introduction

CAS No. :	51307-59-6	MDL No. :	MFCD23703122
Formula :	C8H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CZPYPWDKUTWCHV-UHFFFAOYSA-N
M.W :	153.18	Pubchem ID :	10909770
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.43
TPSA :	41.49 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	4.45 mg/ml ; 0.029 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	7.42 mg/ml ; 0.0484 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	0.624 mg/ml ; 0.00407 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

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:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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