(R)-5-tert-Butyl 1-methyl 2-aminopentanedioate hydrochloride

Introduction

CAS No. :	16948-36-0	MDL No. :	MFCD04973242
Formula :	C10H20ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIFPACFSZQWAQF-OGFXRTJISA-N
M.W :	253.72	Pubchem ID :	50998698
Synonyms :		Chemical Name :	(R)-5-tert-Butyl 1-methyl 2-aminopentanedioate hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.46
TPSA :	78.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	4.91 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (Ali) :	-2.46
Solubility :	0.884 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	11.0 mg/ml ; 0.0434 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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