Boc-Asp(OtBu)-ONp

Introduction

CAS No. :	29365-05-7	MDL No. :	MFCD00076913
Formula :	C19H26N2O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHQSQVFTGWZWKF-AWEZNQCLSA-N
M.W :	410.42	Pubchem ID :	7018733
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	12
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.48
TPSA :	136.75 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0846 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (Ali) :	-5.62
Solubility :	0.000987 mg/ml ; 0.0000024 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0852 mg/ml ; 0.000207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.86

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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