10465-81-3 Diazene-1,2-diylbis(piperidin-1-ylmethanone)

Introduction

CAS No. :	10465-81-3	MDL No. :	MFCD00010111
Formula :	C12H20N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	252.31	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.23
TPSA :	65.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.23 mg/ml ; 0.00487 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.354 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	11.9 mg/ml ; 0.047 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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