Ethyl 4-amino-3-bromo-5-iodobenzoate

Introduction

CAS No. :	437707-51-2	MDL No. :	MFCD06658437
Formula :	C9H9BrINO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOHVATDJDHOIRV-UHFFFAOYSA-N
M.W :	369.98	Pubchem ID :	53338765
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	67.35
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0356 mg/ml ; 0.0000962 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.56
Solubility :	0.103 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.02 mg/ml ; 0.000054 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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