333-93-7 1,4-Diaminobutane dihydrochloride

Introduction

CAS No. :	333-93-7	MDL No. :	MFCD00012526
Formula :	C4H14Cl2N2	Boiling Point :	-
Linear Structure Formula :	NH2(CH2)4NH2·2HCl	InChI Key :	XXWCODXIQWIHQN-UHFFFAOYSA-N
M.W :	161.07	Pubchem ID :	9532
Synonyms :	Putrescine dihydrochloride;NSC 60545 dihydrochloride;Putramine dihydrochloride	Chemical Name :	1,4-Diaminobutane dihydrochloride

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.46
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	-6.08
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	-1.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	9.99 mg/ml ; 0.062 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	4.26 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	33.7 mg/ml ; 0.209 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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