Ethyl 2-amino-3-bromobenzoate

Introduction

CAS No. :	1342707-37-2	MDL No. :	MFCD11042861
Formula :	C9H10BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSSHUVIRFCGOPM-UHFFFAOYSA-N
M.W :	244.09	Pubchem ID :	54089301
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 :	54.63
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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0687 mg/ml ; 0.000281 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0226 mg/ml ; 0.0000927 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.102 mg/ml ; 0.000419 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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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