Ethyl 2-(4-methylpent-2-enoyl)thiazole-4-carboxylate

Introduction

CAS No. :	944559-46-0	MDL No. :	MFCD27635175
Formula :	C12H15NO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZCMCSYZGDZAHMF-AATRIKPKSA-N
M.W :	253.32	Pubchem ID :	70332843
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.15
TPSA :	84.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.163 mg/ml ; 0.000643 mol/l
Class :	Soluble
Log S (Ali) :	-4.55
Solubility :	0.00709 mg/ml ; 0.000028 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.578 mg/ml ; 0.00228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.42

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

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