Boc-β-HoAsp(OBzl)-OH

Introduction

CAS No. :	254101-10-5	MDL No. :	MFCD01862861
Formula :	C17H23NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FAFJSSKTLCNWRJ-CYBMUJFWSA-N
M.W :	337.37	Pubchem ID :	2761513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.05
TPSA :	101.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.993 mg/ml ; 0.00294 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0908 mg/ml ; 0.000269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0768 mg/ml ; 0.000228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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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