3-(3-Iodophenyl)acrylic acid

Introduction

CAS No. :	41070-12-6	MDL No. :	MFCD00464508
Formula :	C9H7IO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQOFQTFBKOHMCW-SNAWJCMRSA-N
M.W :	274.06	Pubchem ID :	17389933
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.83
TPSA :	37.3 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0812 mg/ml ; 0.000296 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.165 mg/ml ; 0.000604 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.424 mg/ml ; 0.00155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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