2-Cyanoimino-1,3-thiazolidine

Introduction

CAS No. :	26364-65-8	MDL No. :	MFCD01628335
Formula :	C4H5N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTUAWWLVVCGTRG-UHFFFAOYSA-N
M.W :	127.17	Pubchem ID :	3700797
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.97
TPSA :	73.48 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	12.7 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	2.5 mg/ml ; 0.0197 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	14.2 mg/ml ; 0.112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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