2,4-Dimethyl-3-ethyl-1H-pyrrole

Introduction

CAS No. :	517-22-6	MDL No. :	MFCD00005222
Formula :	C8H13N	Boiling Point :	-
Linear Structure Formula :	C4N(CH3)2(C2H5)H2	InChI Key :	ZEBBLOXDLGIMEG-UHFFFAOYSA-N
M.W :	123.20	Pubchem ID :	10600
Synonyms :		Chemical Name :	2,4-Dimethyl-3-ethyl-1H-pyrrole

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.5
TPSA :	15.79 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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.515 mg/ml ; 0.00418 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	0.712 mg/ml ; 0.00578 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.0917 mg/ml ; 0.000745 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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