Methyl 3-bromo-4-formylbenzoate

Introduction

CAS No. :	90484-53-0	MDL No. :	MFCD16036864
Formula :	C9H7BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OILDTPUIIUEPFL-UHFFFAOYSA-N
M.W :	243.05	Pubchem ID :	53419620
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.81
TPSA :	43.37 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.206 mg/ml ; 0.000848 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.208 mg/ml ; 0.000858 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.127 mg/ml ; 0.000524 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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

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