Methyl 5-iodo-2-methylbenzoate

Introduction

CAS No. :	103440-54-6	MDL No. :	MFCD11112847
Formula :	C9H9IO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BXVIKPGEGLOGLU-UHFFFAOYSA-N
M.W :	276.07	Pubchem ID :	25067352
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.4
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0323 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0645 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0428 mg/ml ; 0.000155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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