4-Bromo-1H-pyrrole-2-carbonitrile

Introduction

CAS No. :	1221435-18-2	MDL No. :	MFCD20502410
Formula :	C5H3BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MDGARDUARHMMAR-UHFFFAOYSA-N
M.W :	170.99	Pubchem ID :	56776530
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.21
TPSA :	39.58 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.905 mg/ml ; 0.00529 mol/l
Class :	Soluble
Log S (Ali) :	-1.89
Solubility :	2.22 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.493 mg/ml ; 0.00288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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