(S)-5-Benzyl 1-tert-butyl 2-aminopentanedioate hydrochloride

Introduction

CAS No. :	105590-97-4	MDL No. :	MFCD00038897
Formula :	C16H24ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWBZXIOAVCJDKR-ZOWNYOTGSA-N
M.W :	329.82	Pubchem ID :	56777356
Synonyms :	(S)-5-Benzyl 1-tert-butyl 2-aminopentanedioate hydrochloride	Chemical Name :	(S)-5-Benzyl 1-tert-butyl 2-aminopentanedioate hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.95
TPSA :	78.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.211 mg/ml ; 0.00064 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0327 mg/ml ; 0.0000991 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0433 mg/ml ; 0.000131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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