N-Benzylhydroxylamine

Introduction

CAS No. :	622-30-0	MDL No. :	MFCD06654467
Formula :	C7H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVCDXCQFSONNDO-UHFFFAOYSA-N
M.W :	123.15	Pubchem ID :	2794173
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	34.94
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	3.0 mg/ml ; 0.0243 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	6.21 mg/ml ; 0.0504 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	0.72 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:	Danger	Class:	8,6.1
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	2923
Hazard Statements:	H301-H318	Packing Group:	Ⅲ
GHS Pictogram:

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