39178-35-3 Isonicotinoyl chloride hydrochloride

Introduction

CAS No. :	39178-35-3	MDL No. :	MFCD00012830
Formula :	C6H5Cl2NO	Boiling Point :	-
Linear Structure Formula :	NC5H4C(O)Cl·HCl	InChI Key :	BNTRVUUJBGBGLZ-UHFFFAOYSA-N
M.W :	178.02	Pubchem ID :	12262826
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 :	41.39
TPSA :	29.96 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.403 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.778 mg/ml ; 0.00437 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.487 mg/ml ; 0.00274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H312-H314-H332	Packing Group:	Ⅱ
GHS Pictogram:

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