Ethyl 3-aminoquinoline-2-carboxylate

Introduction

CAS No. :	62235-59-0	MDL No. :	MFCD18427520
Formula :	C12H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DXRZFETVSRVQEV-UHFFFAOYSA-N
M.W :	216.24	Pubchem ID :	12316475
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.23
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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.176 mg/ml ; 0.000814 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0508 mg/ml ; 0.000235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.032 mg/ml ; 0.000148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 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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