Methyl 5-Oxo-5-(2-thienyl)pentanoate

Introduction

CAS No. :	18760-47-9	MDL No. :	MFCD10567619
Formula :	C10H12O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RVSQTFYOFNOGEQ-UHFFFAOYSA-N
M.W :	212.27	Pubchem ID :	15365968
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.03
TPSA :	71.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.63 mg/ml ; 0.00769 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.3 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.259 mg/ml ; 0.00122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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