3-Iodo-5-methoxybenzoic acid

Introduction

CAS No. :	74440-82-7	MDL No. :	MFCD21607480
Formula :	C8H7IO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LAGXFKIAZDJQDL-UHFFFAOYSA-N
M.W :	278.04	Pubchem ID :	57905757
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.61
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.218 mg/ml ; 0.000783 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.586 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.395 mg/ml ; 0.00142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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