Boc-Ala-D-Glu(OBzl)-NH2

Introduction

CAS No. :	18814-49-8	MDL No. :	MFCD00235761
Formula :	C20H29N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GBWLWWKUNXXPCZ-DZGCQCFKSA-N
M.W :	407.46	Pubchem ID :	7289350
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	14
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	105.61
TPSA :	136.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	1.5 mg/ml ; 0.00369 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.0639 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0233 mg/ml ; 0.0000573 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

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

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