2-Cyano-3,3-bis(methylthio)acrylamide

Introduction

CAS No. :	17823-69-7	MDL No. :	MFCD00205587
Formula :	C6H8N2OS2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ASRISBXJSAYCHP-UHFFFAOYSA-N
M.W :	188.27	Pubchem ID :	2747746
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.32
TPSA :	117.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	13.3 mg/ml ; 0.0709 mol/l
Class :	Very soluble
Log S (Ali) :	-2.58
Solubility :	0.497 mg/ml ; 0.00264 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	42.7 mg/ml ; 0.227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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