Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate

Introduction

CAS No. :	161798-03-4	MDL No. :	MFCD13194811
Formula :	C18H21NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AIQMFFCWDAIGNV-UHFFFAOYSA-N
M.W :	347.43	Pubchem ID :	10904158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.39
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.9
TPSA :	93.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.94
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	4.14
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	5.62
Consensus Log Po/w :	4.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.0102 mg/ml ; 0.0000293 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.01
Solubility :	0.000337 mg/ml ; 0.000000971 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.000959 mg/ml ; 0.00000276 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.48

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

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