Methyl 4-amino-3-iodobenzoate

Introduction

CAS No. :	19718-49-1	MDL No. :	MFCD00090423
Formula :	C8H8INO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MRLVFVTVXSKAMX-UHFFFAOYSA-N
M.W :	277.06	Pubchem ID :	4104649
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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0896 mg/ml ; 0.000323 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.1 mg/ml ; 0.000362 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 :	1.67

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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