Dimethyl 2-chloropyridine-3,4-dicarboxylate

Introduction

CAS No. :	521980-84-7	MDL No. :	MFCD28128962
Formula :	C9H8ClNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YFIVPCNBMBAUSK-UHFFFAOYSA-N
M.W :	229.62	Pubchem ID :	82618946
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.81
TPSA :	65.49 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.28 mg/ml ; 0.00558 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.72 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.363 mg/ml ; 0.00158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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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