Methyl 4,6-dichloronicotinate

Introduction

CAS No. :	65973-52-6	MDL No. :	MFCD04125732
Formula :	C7H5Cl2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JEJMDUMJSZTJTI-UHFFFAOYSA-N
M.W :	206.03	Pubchem ID :	2764083
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 :	45.54
TPSA :	39.19 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.328 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.366 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0944 mg/ml ; 0.000458 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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