2,3,5-Triiodobenzaldehyde

Introduction

CAS No. :	477534-99-9	MDL No. :	MFCD08703354
Formula :	C7H3I3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROJLASMOZHOOOX-UHFFFAOYSA-N
M.W :	483.81	Pubchem ID :	53898080
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.98
TPSA :	17.07 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	4.05
Log Po/w (SILICOS-IT) :	4.88
Consensus Log Po/w :	3.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.28
Solubility :	0.00257 mg/ml ; 0.00000531 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.37
Solubility :	0.209 mg/ml ; 0.000431 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00446 mg/ml ; 0.00000923 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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