Trithiocyanuric acid

Introduction

CAS No. :	638-16-4	MDL No. :	MFCD00006052
Formula :	C3H3N3S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZRRRFSJFQTGGB-UHFFFAOYSA-N
M.W :	177.27	Pubchem ID :	1268121
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.0
TPSA :	143.64 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	-1.7
Log Po/w (SILICOS-IT) :	5.68
Consensus Log Po/w :	1.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.63 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-3.22
Solubility :	0.106 mg/ml ; 0.000601 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	4.36 mg/ml ; 0.0246 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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