Ethyl 2-amino-5-iodobenzoate

Introduction

CAS No. :	268568-11-2	MDL No. :	MFCD04038940
Formula :	C9H10INO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FPCLHSGOJPEKKE-UHFFFAOYSA-N
M.W :	291.09	Pubchem ID :	12012179
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.65
TPSA :	52.32 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0878 mg/ml ; 0.000301 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0913 mg/ml ; 0.000314 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.1 mg/ml ; 0.000344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.89

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

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