4-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

Introduction

CAS No. :	1000340-35-1	MDL No. :	MFCD09880126
Formula :	C8H5BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVJOYNDJFISGTG-UHFFFAOYSA-N
M.W :	225.04	Pubchem ID :	24729564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.18
TPSA :	45.75 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.503 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	2.06 mg/ml ; 0.00918 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.043 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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

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