(S)-Benzyl 2-amino-6-((tert-butoxycarbonyl)amino)hexanoate hydrochloride

Introduction

CAS No. :	133170-57-7	MDL No. :	MFCD11045868
Formula :	C18H29ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UIKRZZLJIDUJIB-RSAXXLAASA-N
M.W :	372.89	Pubchem ID :	92135159
Synonyms :		Chemical Name :	(S)-Benzyl 2-amino-6-((tert-butoxycarbonyl)amino)hexanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.76
TPSA :	90.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0889 mg/ml ; 0.000238 mol/l
Class :	Soluble
Log S (Ali) :	-4.89
Solubility :	0.00481 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00709 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.36

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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