4-Hydroxy-3-iodobenzaldehyde

Introduction

CAS No. :	60032-63-5	MDL No. :	MFCD00016983
Formula :	C7H5IO2	Boiling Point :	No data available
Linear Structure Formula :	(HO)IC6H3CHO	InChI Key :	KNQVIRRXVOTGGT-UHFFFAOYSA-N
M.W :	248.02	Pubchem ID :	968881
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	46.57
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.381 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	2.07 mg/ml ; 0.00836 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.465 mg/ml ; 0.00187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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