8-Hydroxyquinoline

Introduction

CAS No. :	148-24-3	MDL No. :	MFCD00006807
Formula :	C9H7NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCJGNVYPOGVAJF-UHFFFAOYSA-N
M.W :	145.16	Pubchem ID :	1923
Synonyms :	8-Quinolinol;8-Oxychinolin;NSC 2039;Oxyquinoline;Oxine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.77
TPSA :	33.12 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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.3 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.659 mg/ml ; 0.00454 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.115 mg/ml ; 0.000791 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P272-P273-P280-P301+P310+P330-P302+P352-P305+P351+P338+P310-P308+P313-P333+P313-P391-P405-P501	UN#:	2811
Hazard Statements:	H301-H317-H318-H360-H410	Packing Group:	Ⅲ
GHS Pictogram:

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