N-Hydroxypicolinimidoyl chloride

Introduction

CAS No. :	69716-28-5	MDL No. :	MFCD20257786
Formula :	C6H5ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	156.57	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.41
TPSA :	45.48 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.599 mg/ml ; 0.00383 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.462 mg/ml ; 0.00295 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.12 mg/ml ; 0.00716 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501	UN#:	2928
Hazard Statements:	H301-H311-H314-H331	Packing Group:	Ⅱ
GHS Pictogram:

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