5,6,7,8-Tetrahydroquinoxalin-5-amine

Introduction

CAS No. :	502612-46-6	MDL No. :	MFCD13180521
Formula :	C8H11N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ABSBOMCIPXOKJL-UHFFFAOYSA-N
M.W :	149.19	Pubchem ID :	12099063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.17
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	21.2 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	116.0 mg/ml ; 0.777 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.05 mg/ml ; 0.00705 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3259
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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