2,3-Bis(amino((2-aminophenyl)thio)methylene)succinonitrile compound with ethanol (1:1)

Introduction

CAS No. :	1173097-76-1	MDL No. :	MFCD22628895
Formula :	C20H22N6OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFQULUVMLGZVAF-OYJDLGDISA-N
M.W :	426.56	Pubchem ID :	16220066
Synonyms :		Chemical Name :	2,3-Bis(amino((2-aminophenyl)thio)methylene)succinonitrile compound with ethanol (1:1)

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.1
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	5.0
Molar Refractivity :	119.1
TPSA :	222.49 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0924 mg/ml ; 0.000217 mol/l
Class :	Soluble
Log S (Ali) :	-6.21
Solubility :	0.000266 mg/ml ; 0.000000623 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0435 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.93

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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