tert-Butyl (4-bromo-2-cyano-1H-pyrrol-1-yl)carbamate

Introduction

CAS No. :	937047-04-6	MDL No. :	MFCD15142762
Formula :	C10H12BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIUZUFSQLYFQRR-UHFFFAOYSA-N
M.W :	286.13	Pubchem ID :	57955231
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.83
TPSA :	67.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.102 mg/ml ; 0.000358 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0267 mg/ml ; 0.0000931 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.616 mg/ml ; 0.00215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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