1-(4-(Benzyloxy)-1-(phenylsulfonyl)-1H-indol-2-yl)ethanone

Introduction

CAS No. :	889675-05-2	MDL No. :	MFCD11558895
Formula :	C23H19NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DYXUXCLRQONFQD-UHFFFAOYSA-N
M.W :	405.47	Pubchem ID :	44828560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.09
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.18
TPSA :	73.75 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 :	Yes
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	4.71
Log Po/w (WLOGP) :	5.59
Log Po/w (MLOGP) :	3.67
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.46
Solubility :	0.0014 mg/ml ; 0.00000346 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.99
Solubility :	0.000417 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.82
Solubility :	0.00000621 mg/ml ; 0.0000000153 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.03

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

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