5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde

Introduction

CAS No. :	881677-11-8	MDL No. :	MFCD11875978
Formula :	C16H11FN2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXCSYEVJOAWXRH-UHFFFAOYSA-N
M.W :	330.33	Pubchem ID :	86232932
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.08
TPSA :	77.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.114 mg/ml ; 0.000345 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.164 mg/ml ; 0.000496 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.000889 mg/ml ; 0.00000269 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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