2-Hydroxy-7-methoxyquinoline-3-carbaldehyde

Introduction

CAS No. :	101382-55-2	MDL No. :	MFCD02986395
Formula :	C11H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUKFTGRTRKQOKY-UHFFFAOYSA-N
M.W :	203.19	Pubchem ID :	600262
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.65
TPSA :	59.42 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.311 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.19 mg/ml ; 0.000933 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.126 mg/ml ; 0.000619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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