4-Chloro-7-hydroxy-6-methoxyquinoline-3-carbonitrile

Introduction

CAS No. :	263149-10-6	MDL No. :	MFCD09833973
Formula :	C11H7ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QIORUBTUDLGIII-UHFFFAOYSA-N
M.W :	234.64	Pubchem ID :	135743669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.98
TPSA :	66.14 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	2.55
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) :	-3.05
Solubility :	0.211 mg/ml ; 0.0009 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.158 mg/ml ; 0.000674 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0256 mg/ml ; 0.000109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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