Ethyl 4-(methyl(2-phenylthiazol-4-yl)amino)benzoate

Introduction

CAS No. :	880090-88-0	MDL No. :	MFCD09951983
Formula :	C19H18N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGKYEWWFHSESJN-UHFFFAOYSA-N
M.W :	338.42	Pubchem ID :	11667240
Synonyms :		Chemical Name :	Ethyl 4-(methyl(2-phenylthiazol-4-yl)amino)benzoate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.16
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.08
TPSA :	70.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	4.85
Log Po/w (WLOGP) :	4.75
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	4.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00256 mg/ml ; 0.00000755 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.07
Solubility :	0.000289 mg/ml ; 0.000000855 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.5
Solubility :	0.000107 mg/ml ; 0.000000316 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

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

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