83392-10-3 N1,N3-DiBoc-spermidine

Introduction

CAS No. :	83392-10-3	MDL No. :	N/A
Formula :	C17H35N3O4	Boiling Point :	-
Linear Structure Formula :	C7H19N3(C5H8O2)2	InChI Key :	IGJAYGNJQNIACJ-UHFFFAOYSA-N
M.W :	345.48	Pubchem ID :	11121516
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	15
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	95.66
TPSA :	88.69 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.94
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	1.31 mg/ml ; 0.00378 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0588 mg/ml ; 0.00017 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00806 mg/ml ; 0.0000233 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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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