Diisopropyl 2-(1,3-dithiol-2-ylidene)malonate

Introduction

CAS No. :	59937-28-9	MDL No. :	MFCD00867646
Formula :	C12H16O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPIQVCUJEKAZCP-UHFFFAOYSA-N
M.W :	288.38	Pubchem ID :	4006
Synonyms :	NKK 105	Chemical Name :	Diisopropyl 2-(1,3-dithiol-2-ylidene)malonate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.49
TPSA :	103.2 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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0734 mg/ml ; 0.000254 mol/l
Class :	Soluble
Log S (Ali) :	-5.61
Solubility :	0.000708 mg/ml ; 0.00000246 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	8.87 mg/ml ; 0.0308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

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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