Ethyl (4-(2-(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamido)ethyl)phenyl)sulfonylcarbam

Introduction

CAS No. :	318515-70-7	MDL No. :	MFCD02955394
Formula :	C19H25N3O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QPESVQUXCCFSRB-UHFFFAOYSA-N
M.W :	423.48	Pubchem ID :	25040579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.67
TPSA :	130.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.229 mg/ml ; 0.000542 mol/l
Class :	Soluble
Log S (Ali) :	-4.55
Solubility :	0.012 mg/ml ; 0.0000283 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00377 mg/ml ; 0.00000891 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317-H319	Packing Group:	N/A
GHS Pictogram:

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