N-Benzylhydroxylamine hydrochloride

Introduction

CAS No. :	29601-98-7	MDL No. :	MFCD00043377
Formula :	C7H10ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSNXOQGDHGUKCZ-UHFFFAOYSA-N
M.W :	159.61	Pubchem ID :	11332622
Synonyms :	N-Benzylhydroxylamine hydrochloride	Chemical Name :	N-Benzylhydroxylamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.9
TPSA :	32.26 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.81 mg/ml ; 0.00508 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.19 mg/ml ; 0.00745 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	0.933 mg/ml ; 0.00585 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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