1,3-Diiodopropane

Introduction

CAS No. :	627-31-6	MDL No. :	MFCD00001097
Formula :	C3H6I2	Boiling Point :	-
Linear Structure Formula :	ICH2CH2CH2I	InChI Key :	AAAXMNYUNVCMCJ-UHFFFAOYSA-N
M.W :	295.89	Pubchem ID :	12314
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.46
TPSA :	0.0 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.106 mg/ml ; 0.000359 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.611 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.306 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.54

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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