3-Methyl-1H-pyrrole

Introduction

CAS No. :	616-43-3	MDL No. :	MFCD00083419
Formula :	C5H7N	Boiling Point :	-
Linear Structure Formula :	(CH3)C4H3NH	InChI Key :	FEKWWZCCJDUWLY-UHFFFAOYSA-N
M.W :	81.12	Pubchem ID :	12023
Synonyms :		Chemical Name :	3-Methyl-1H-pyrrole

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.76
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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	1.86 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	8.05 mg/ml ; 0.0992 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	1.08 mg/ml ; 0.0133 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
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine