N-Hydroxy-4-nitrobenzimidoyl chloride

Introduction

CAS No. :	1011-84-3	MDL No. :	MFCD01878547
Formula :	C7H5ClN2O3	Boiling Point :	No data available
Linear Structure Formula :	HONC(Cl)C6H4NO2	InChI Key :	-
M.W :	200.58	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.44
TPSA :	78.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.264 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0309 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.42 mg/ml ; 0.0121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Danger	Class:	4.1,8
Precautionary Statements:	P201-P202-P280-P210-P240-P264-P270-P301+P310-P330-P370+P378-P403+P233-P405-P501	UN#:	2925
Hazard Statements:	H228-H303-H314	Packing Group:	Ⅱ
GHS Pictogram:

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