N1,N4-Di(buta-2,3-dien-1-yl)butane-1,4-diamine dihydrochloride

Introduction

CAS No. :	93565-01-6	MDL No. :	MFCD13152261
Formula :	C12H22Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ITVRWVVFVHINOH-UHFFFAOYSA-N
M.W :	265.22	Pubchem ID :	3035046
Synonyms :		Chemical Name :	N1,N4-Di(buta-2,3-dien-1-yl)butane-1,4-diamine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.8
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.66
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) :	-2.26
Solubility :	1.47 mg/ml ; 0.00553 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	1.3 mg/ml ; 0.00492 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.108 mg/ml ; 0.000407 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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