Methyl 3-amino-5-iodobenzoate

Introduction

CAS No. :	217314-45-9	MDL No. :	MFCD08447271
Formula :	C8H8INO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFXKJNIWKOHLFF-UHFFFAOYSA-N
M.W :	277.06	Pubchem ID :	11000339
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 :	1.0
Molar Refractivity :	54.84
TPSA :	52.32 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.355 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.971 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.24 mg/ml ; 0.000865 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

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

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