3-Chloroquinoxalin-6-amine

Introduction

CAS No. :	166402-16-0	MDL No. :	MFCD18822618
Formula :	C8H6ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KOACHDNWEGOFNC-UHFFFAOYSA-N
M.W :	179.61	Pubchem ID :	45121542
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	48.95
TPSA :	51.8 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 :	Yes
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.51 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.02 mg/ml ; 0.00566 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0468 mg/ml ; 0.000261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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