Methyl 3-((2,2-dimethylbutanoyl)thio)propanoate

Introduction

CAS No. :	938063-63-9	MDL No. :	MFCD22200648
Formula :	C10H18O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSAXTZWRAGDRFI-UHFFFAOYSA-N
M.W :	218.31	Pubchem ID :	44237239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.0
TPSA :	68.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.57 mg/ml ; 0.0072 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.105 mg/ml ; 0.000481 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.778 mg/ml ; 0.00356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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