1-(Furan-2-ylmethyl)-1H-pyrrole

Introduction

CAS No. :	1438-94-4	MDL No. :	MFCD00010080
Formula :	C9H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTBFUBUCCJKJOZ-UHFFFAOYSA-N
M.W :	147.17	Pubchem ID :	15037
Synonyms :	1-​Furfurylpyrrole	Chemical Name :	1-(Furan-2-ylmethyl)-1H-pyrrole

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.45
TPSA :	18.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.04 mg/ml ; 0.00708 mol/l
Class :	Soluble
Log S (Ali) :	-1.34
Solubility :	6.7 mg/ml ; 0.0455 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.187 mg/ml ; 0.00127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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