6-Bromobenzo[d][1,3]dioxole-5-carbaldehyde

Introduction

CAS No. :	15930-53-7	MDL No. :	MFCD00022952
Formula :	C8H5BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSQUXTSIDQURDV-UHFFFAOYSA-N
M.W :	229.03	Pubchem ID :	95062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.59
TPSA :	35.53 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.403 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.26 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.252 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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

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