N-(2-(Diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

Introduction

CAS No. :	356068-86-5	MDL No. :	MFCD12913910
Formula :	C14H23N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BRZYBFNUINXZMJ-UHFFFAOYSA-N
M.W :	265.35	Pubchem ID :	20761785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.04
TPSA :	65.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.76 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	1.36 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.023 mg/ml ; 0.0000865 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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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