2,5-Dimethyl-1H-pyrrole

Introduction

CAS No. :	625-84-3	MDL No. :	MFCD00005223
Formula :	C6H9N	Boiling Point :	-
Linear Structure Formula :	NH(C(CH3)CH)2	InChI Key :	PAPNRQCYSFBWDI-UHFFFAOYSA-N
M.W :	95.14	Pubchem ID :	12265
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.72
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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	1.17 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	3.38 mg/ml ; 0.0355 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.483 mg/ml ; 0.00508 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P280-P302+P352+P312-P304+P340+P312-P370+P378	UN#:	1992
Hazard Statements:	H225-H301+H311+H331-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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