2-Methyl-1H-pyrrole

Introduction

CAS No. :	636-41-9	MDL No. :	MFCD02822910
Formula :	C5H7N	Boiling Point :	-
Linear Structure Formula :	CH3(C4H4N)	InChI Key :	TVCXVUHHCUYLGX-UHFFFAOYSA-N
M.W :	81.12	Pubchem ID :	12489
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 :	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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	1.78 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	7.49 mg/ml ; 0.0923 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:	3,6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	1992
Hazard Statements:	H225-H301-H315-H319-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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