(S)-3-(Cbz-amino)-2-oxoazepane

Introduction

CAS No. :	103478-12-2	MDL No. :	MFCD08060107
Formula :	C14H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFWYCTUOFGJWRJ-LBPRGKRZSA-N
M.W :	262.30	Pubchem ID :	13848701
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.34
TPSA :	67.43 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	1.01 mg/ml ; 0.00384 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.536 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0313 mg/ml ; 0.000119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

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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