1-Methyl-1H-pyrrole

Introduction

CAS No. :	96-54-8	MDL No. :	MFCD00005345
Formula :	C5H7N	Boiling Point :	No data available
Linear Structure Formula :	C4H4N(CH3)	InChI Key :	OXHNLMTVIGZXSG-UHFFFAOYSA-N
M.W :	81.12	Pubchem ID :	7304
Synonyms :

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 :	0.0
Molar Refractivity :	25.69
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	1.54 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	9.97 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	7.2 mg/ml ; 0.0887 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:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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