86770-31-2|2-(tert-Butyl) 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

Introduction

CAS No. :	86770-31-2	MDL No. :	MFCD02179394
Formula :	C14H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJXJFSNESZDOGK-UHFFFAOYSA-N
M.W :	267.32	Pubchem ID :	4347660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.55
TPSA :	68.39 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.21 mg/ml ; 0.000787 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0289 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.046 mg/ml ; 0.000172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

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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