Ethyl 4-amino-6-chloronicotinate

Introduction

CAS No. :	380626-81-3	MDL No. :	MFCD00834975
Formula :	C8H9ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OAQIVHCEAFDMTK-UHFFFAOYSA-N
M.W :	200.62	Pubchem ID :	824642
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.74
TPSA :	65.21 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.755 mg/ml ; 0.00376 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.257 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.342 mg/ml ; 0.00171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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