3-Bromo-1H-pyrrole-2-carbaldehyde

Introduction

CAS No. :	408359-07-9	MDL No. :	MFCD12024313
Formula :	C5H4BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LQCFDVADSYYMLI-UHFFFAOYSA-N
M.W :	174.00	Pubchem ID :	15541240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.88
TPSA :	32.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.48 mg/ml ; 0.00849 mol/l
Class :	Soluble
Log S (Ali) :	-1.49
Solubility :	5.68 mg/ml ; 0.0326 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.686 mg/ml ; 0.00394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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