Boc-D-Asp(OcHex)-OH

Introduction

CAS No. :	112898-18-7	MDL No. :	MFCD00060741
Formula :	C15H25NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLPQIWFEEKQBBN-LLVKDONJSA-N
M.W :	315.36	Pubchem ID :	7016592
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.68
TPSA :	101.93 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.828 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0342 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	5.41 mg/ml ; 0.0171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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