Methyl 3,4-diamino-5-bromobenzoate

Introduction

CAS No. :	1245643-11-1	MDL No. :	MFCD18072579
Formula :	C8H9BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJUXWCBISHILFS-UHFFFAOYSA-N
M.W :	245.07	Pubchem ID :	52987952
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.23
TPSA :	78.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.34 mg/ml ; 0.00547 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	1.13 mg/ml ; 0.00459 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.596 mg/ml ; 0.00243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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