842138-74-3 1-(5-Bromoquinoxalin-6-yl)thiourea

Introduction

CAS No. :	842138-74-3	MDL No. :	MFCD08445609
Formula :	C9H7BrN4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HURGDIYVXQDVMD-UHFFFAOYSA-N
M.W :	283.15	Pubchem ID :	26966634
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.04
TPSA :	95.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.634 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.556 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.027 mg/ml ; 0.0000953 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.18

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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