4-Fluoro-2-methyl-1-phenylsulfonyl-1H-indole

Introduction

CAS No. :	1354699-91-4	MDL No. :	N/A
Formula :	C15H12FNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMYWHGFSJODUNE-UHFFFAOYSA-N
M.W :	289.32	Pubchem ID :	139023760
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.93
TPSA :	47.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	4.83
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.0113 mg/ml ; 0.0000392 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.011 mg/ml ; 0.0000382 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.000797 mg/ml ; 0.00000275 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

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

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