Ethyl 4-(pyridin-4-yl)-1H-pyrrole-3-carboxylate

Introduction

CAS No. :	197774-66-6	MDL No. :	MFCD08706465
Formula :	C12H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JPDVHPANJIDEHD-UHFFFAOYSA-N
M.W :	216.24	Pubchem ID :	479474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.11
TPSA :	54.98 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.935 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.21 mg/ml ; 0.0056 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0124 mg/ml ; 0.0000574 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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