4-Methyl-5-vinylthiazole

Introduction

CAS No. :	1759-28-0	MDL No. :	MFCD00005337
Formula :	C6H7NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUAMMXIRDIIGDJ-UHFFFAOYSA-N
M.W :	125.19	Pubchem ID :	15654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.17
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.53 mg/ml ; 0.00423 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.276 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.03 mg/ml ; 0.00824 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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