Thiazole-5-carbonitrile

Introduction

CAS No. :	25742-12-5	MDL No. :	MFCD06797206
Formula :	C4H2N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWXPRCDFFCVMNT-UHFFFAOYSA-N
M.W :	110.14	Pubchem ID :	21624949
Synonyms :		Chemical Name :	Thiazole-5-carbonitrile

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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	-0.97
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	2.29 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	1.23 mg/ml ; 0.0112 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 :	2.15

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

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