tert-Butyl 2-amino-5-methylhexanoate

Introduction

CAS No. :	1543874-84-5	MDL No. :	MFCD25318438
Formula :	C11H23NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOOQNKXHLQRRGH-UHFFFAOYSA-N
M.W :	201.31	Pubchem ID :	83226008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.02
TPSA :	52.32 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.52 mg/ml ; 0.00755 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.199 mg/ml ; 0.000987 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.57 mg/ml ; 0.00782 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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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