tert-Butyl 1H-pyrrole-1-carboxylate

Introduction

CAS No. :	5176-27-2	MDL No. :	MFCD00209559
Formula :	C9H13NO2	Boiling Point :	-
Linear Structure Formula :	C4H4NCOOC(CH3)3	InChI Key :	IZPYBIJFRFWRPR-UHFFFAOYSA-N
M.W :	167.21	Pubchem ID :	643494
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.63
TPSA :	31.23 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.05 mg/ml ; 0.00627 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.03 mg/ml ; 0.00617 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	3.54 mg/ml ; 0.0212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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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