Methyl 4-chloro-7-methoxyquinoline-6-carboxylate

Introduction

CAS No. :	205448-66-4	MDL No. :	MFCD17016133
Formula :	C12H10ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDDSGYZATMCUDW-UHFFFAOYSA-N
M.W :	251.67	Pubchem ID :	22646520
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.52
TPSA :	48.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.126 mg/ml ; 0.0005 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.124 mg/ml ; 0.000493 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.0075 mg/ml ; 0.0000298 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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