(S)-Ethyl 2-acetamido-4-methylpentanoate

Introduction

CAS No. :	4071-36-7	MDL No. :	MFCD09952004
Formula :	C10H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVLYKMBNKKBAHO-VIFPVBQESA-N
M.W :	201.26	Pubchem ID :	1549286
Synonyms :		Chemical Name :	(S)-Ethyl 2-acetamido-4-methylpentanoate

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 :	1.0
Molar Refractivity :	54.47
TPSA :	55.4 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	8.23 mg/ml ; 0.0409 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	2.16 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.87 mg/ml ; 0.00931 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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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