11-oxo-2,3,5,6,7,11-Hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid

Introduction

CAS No. :	55804-65-4	MDL No. :	MFCD00051335
Formula :	C16H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCDCNGXPPGQERR-UHFFFAOYSA-N
M.W :	285.29	Pubchem ID :	108770
Synonyms :		Chemical Name :	11-oxo-2,3,5,6,7,11-Hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.9
TPSA :	70.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0405 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (Ali) :	-4.25
Solubility :	0.0159 mg/ml ; 0.0000557 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0301 mg/ml ; 0.000105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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