Quinoxalin-5-ylmethanamine

Introduction

CAS No. :	933694-47-4	MDL No. :	MFCD16170468
Formula :	C9H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLQDMSPYHFEESM-UHFFFAOYSA-N
M.W :	159.19	Pubchem ID :	45121727
Synonyms :		Chemical Name :	Quinoxalin-5-ylmethanamine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.21
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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	3.09 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	10.3 mg/ml ; 0.0647 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0693 mg/ml ; 0.000436 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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