Ethyl 2-methylbutanoate

Introduction

CAS No. :	7452-79-1	MDL No. :	MFCD00012217
Formula :	C7H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCRBXQFHJMCTLF-UHFFFAOYSA-N
M.W :	130.18	Pubchem ID :	24020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.05
TPSA :	26.3 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	3.52 mg/ml ; 0.0271 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.15 mg/ml ; 0.00882 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	3.65 mg/ml ; 0.0281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	3272
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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