3-Iodo-4-methoxybenzoic acid

Introduction

CAS No. :	68507-19-7	MDL No. :	MFCD00017347
Formula :	C8H7IO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HNJSYSWRPCCSQI-UHFFFAOYSA-N
M.W :	278.04	Pubchem ID :	624158
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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0557 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.062 mg/ml ; 0.000223 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 :	1.66

Signal Word:	Warning	Class:
Precautionary Statements:	P273-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H412	Packing Group:
GHS Pictogram:

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