1-(3-Bromophenyl)-1H-pyrrole

Introduction

CAS No. :	107302-22-7	MDL No. :	MFCD02665243
Formula :	C10H8BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEUXOIBRUWVBGM-UHFFFAOYSA-N
M.W :	222.08	Pubchem ID :	642818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.47
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	3.77
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0139 mg/ml ; 0.0000625 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.57
Solubility :	0.0602 mg/ml ; 0.000271 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0154 mg/ml ; 0.0000695 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.72

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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