Methyl 4-chloronicotinate hydrochloride

Introduction

CAS No. :	1351479-18-9	MDL No. :	MFCD18157697
Formula :	C7H7Cl2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AUWPABULCGRBCE-UHFFFAOYSA-N
M.W :	208.04	Pubchem ID :	56763852
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.49
TPSA :	39.19 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.406 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.542 mg/ml ; 0.0026 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.404 mg/ml ; 0.00194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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