Boc-Asp(OtBu)-OH.DCHA

Introduction

CAS No. :	1913-12-8	MDL No. :	MFCD00038889
Formula :	C25H46N2O6	Boiling Point :	-
Linear Structure Formula :	C13H23NO6·C12H23N	InChI Key :	OMYRDWOMNDCKEJ-QRPNPIFTSA-N
M.W :	470.64	Pubchem ID :	13419996
Synonyms :		Chemical Name :	Boc-Asp(OtBu)-OH.DCHA

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	130.59
TPSA :	113.96 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 :	No
Log Kp (skin permeation) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.25
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	4.94
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.116 mg/ml ; 0.000247 mol/l
Class :	Soluble
Log S (Ali) :	-4.54
Solubility :	0.0136 mg/ml ; 0.0000289 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	13.2 mg/ml ; 0.0281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.72

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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