Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate

Introduction

CAS No. :	448906-42-1	MDL No. :	MFCD06411597
Formula :	C14H10N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDDXOGDIPZSCTM-UHFFFAOYSA-N
M.W :	286.31	Pubchem ID :	4668801
Synonyms :		Chemical Name :	Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.12
TPSA :	100.29 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0544 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (Ali) :	-4.71
Solubility :	0.00561 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00549 mg/ml ; 0.0000192 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

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

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