347162-21-4 7-Chloro-8-methoxyquinoxalin-2-ol

Introduction

CAS No. :	347162-21-4	MDL No. :	MFCD11846479
Formula :	C9H7ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WMDMQPUOPQQZSF-UHFFFAOYSA-N
M.W :	210.62	Pubchem ID :	10798528
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.06
TPSA :	55.24 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.387 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.569 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.066 mg/ml ; 0.000313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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