6-Chloronicotinoyl chloride

Introduction

CAS No. :	58757-38-3	MDL No. :	MFCD00051775
Formula :	C6H3Cl2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FMEBIWNKYZUWFV-UHFFFAOYSA-N
M.W :	176.00	Pubchem ID :	2782165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.43
TPSA :	29.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.044 mg/ml ; 0.00025 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0194 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.111 mg/ml ; 0.000628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501	UN#:	3261
Hazard Statements:	H290-H314	Packing Group:	Ⅱ
GHS Pictogram:

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