3-((2-Methylallyl)thio)-5H-[1,2,4]triazino[5,6-b]indole

Introduction

CAS No. :	328023-11-6	MDL No. :	MFCD02369534
Formula :	C13H12N4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPCWHNSRTRBKBO-UHFFFAOYSA-N
M.W :	256.33	Pubchem ID :	5731061
Synonyms :	Ribozinoindole-1	Chemical Name :	3-((2-Methylallyl)thio)-5H-[1,2,4]triazino[5,6-b]indole

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.86
TPSA :	79.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.043 mg/ml ; 0.000168 mol/l
Class :	Soluble
Log S (Ali) :	-4.54
Solubility :	0.00745 mg/ml ; 0.0000291 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00164 mg/ml ; 0.00000638 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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