4-Acetyl-2-iodobenzoic acid

Introduction

CAS No. :	1612219-57-4	MDL No. :	N/A
Formula :	C9H7IO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AXHJEOGNSSBUAX-UHFFFAOYSA-N
M.W :	290.05	Pubchem ID :	131699845
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.31
TPSA :	54.37 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.06

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 :	0.223 mg/ml ; 0.000769 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.483 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.258 mg/ml ; 0.000889 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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