Ethyl 3-(3,4-difluorophenyl)-5-methyl-1H-pyrrole-2-carboxylate

Introduction

CAS No. :	2288710-15-4	MDL No. :	MFCD31728058
Formula :	C14H13F2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BKRPYHNBXJAIGF-UHFFFAOYSA-N
M.W :	265.26	Pubchem ID :	135392424
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.21
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.2
TPSA :	42.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0377 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (Ali) :	-4.06
Solubility :	0.0233 mg/ml ; 0.0000878 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.000741 mg/ml ; 0.00000279 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.6

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

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