tert-Butyl 2-(4-bromophenyl)-1H-pyrrole-1-carboxylate

Introduction

CAS No. :	1607800-84-9	MDL No. :	N/A
Formula :	C15H16BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEPLBCFIBMLQAJ-UHFFFAOYSA-N
M.W :	322.20	Pubchem ID :	130396938
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.77
TPSA :	31.23 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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00636 mg/ml ; 0.0000197 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.00707 mg/ml ; 0.0000219 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00301 mg/ml ; 0.00000935 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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

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