1,4-Diiodobutane

Introduction

CAS No. :	628-21-7	MDL No. :	MFCD00001099
Formula :	C4H8I2	Boiling Point :	-
Linear Structure Formula :	I(CH2)4I	InChI Key :	ROUYUBHVBIKMQO-UHFFFAOYSA-N
M.W :	309.92	Pubchem ID :	12337
Synonyms :		Chemical Name :	1,4-Diiodobutane

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.27
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0484 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.176 mg/ml ; 0.000568 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.128 mg/ml ; 0.000414 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine