29529-99-5 6-(Dibutylamino)-1,3,5-triazine-2,4-dithiol

Introduction

CAS No. :	29529-99-5	MDL No. :	MFCD00272594
Formula :	C11H20N4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXDGHAZCSMVIFX-UHFFFAOYSA-N
M.W :	272.43	Pubchem ID :	3035346
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.73
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.38
TPSA :	119.51 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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0447 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (Ali) :	-6.11
Solubility :	0.000212 mg/ml ; 0.00000078 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0248 mg/ml ; 0.000091 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338+P310-P273	UN#:	3077
Hazard Statements:	H302-H318-H412	Packing Group:	Ⅲ
GHS Pictogram:

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