Methyl 3-fluoro-6-iodo-2-methylbenzoate

Introduction

CAS No. :	1262417-94-6	MDL No. :	MFCD24386278
Formula :	C9H8FIO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WRDOLMYRVVIYEG-UHFFFAOYSA-N
M.W :	294.06	Pubchem ID :	67192779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.36
TPSA :	26.3 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0596 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.232 mg/ml ; 0.00079 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0243 mg/ml ; 0.0000828 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

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

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