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

Introduction

CAS No. :	881674-56-2	MDL No. :	MFCD11875867
Formula :	C11H8FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQULPEUCGKEHEG-UHFFFAOYSA-N
M.W :	189.19	Pubchem ID :	46908593
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.57
TPSA :	32.86 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.391 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.05 mg/ml ; 0.00557 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.00837 mg/ml ; 0.0000443 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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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