6-Methyl-3-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)-5H-[1,2,4]triazino[5,6-b]indole

Introduction

CAS No. :	327031-55-0	MDL No. :	MFCD01305422
Formula :	C17H15N7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQOSBPRTQFFUOA-SRZZPIQSSA-N
M.W :	317.35	Pubchem ID :	6410104
Synonyms :		Chemical Name :	6-Methyl-3-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)-5H-[1,2,4]triazino[5,6-b]indole

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.24
TPSA :	91.74 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 :	Yes
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.031 mg/ml ; 0.0000978 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.0108 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.89
Solubility :	0.0000413 mg/ml ; 0.00000013 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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