5-(2-Fluorophenyl)-1H-pyrrole-3-carbonitrile

Introduction

CAS No. :	1240948-77-9	MDL No. :	MFCD24619247
Formula :	C11H7FN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDEFHFJZEDEKJO-UHFFFAOYSA-N
M.W :	186.19	Pubchem ID :	46908592
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.9
TPSA :	39.58 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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.24 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.412 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00601 mg/ml ; 0.0000323 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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