Methyl 3-chloro-5-iodobenzoate

Introduction

CAS No. :	289039-85-6	MDL No. :	MFCD00673018
Formula :	C8H6ClIO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDSIXLJPASGHDW-UHFFFAOYSA-N
M.W :	296.49	Pubchem ID :	24721134
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.45
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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0431 mg/ml ; 0.000145 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.16 mg/ml ; 0.000539 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0277 mg/ml ; 0.0000933 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.95

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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