2-Cyanothioacetamide

Introduction

CAS No. :	7357-70-2	MDL No. :	MFCD00010025
Formula :	C3H4N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BHPYMZQTCPRLNR-UHFFFAOYSA-N
M.W :	100.14	Pubchem ID :	1416277
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.78
TPSA :	81.9 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-0.89
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	69.0 mg/ml ; 0.689 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	13.0 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	82.3 mg/ml ; 0.822 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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