3,5-Diiodosalicylaldehyde

Introduction

CAS No. :	2631-77-8	MDL No. :	MFCD00003321
Formula :	C7H4I2O2	Boiling Point :	-
Linear Structure Formula :	C6H2I2(OH)CHO	InChI Key :	MYWSBJKVOUZCIA-UHFFFAOYSA-N
M.W :	373.91	Pubchem ID :	75829
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.29
TPSA :	37.3 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.0183 mg/ml ; 0.0000489 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.32
Solubility :	0.178 mg/ml ; 0.000475 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0909 mg/ml ; 0.000243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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