Isothiazole-4-carbonitrile

Introduction

CAS No. :	3912-37-6	MDL No. :	MFCD00046084
Formula :	C4H2N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OCYPFRDEUKBLNI-UHFFFAOYSA-N
M.W :	110.14	Pubchem ID :	138077
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.83
TPSA :	64.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	-0.97
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	3.54 mg/ml ; 0.0322 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	2.52 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	5.31 mg/ml ; 0.0482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H228-H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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