4-(Benzyloxy)-1-(phenylsulfonyl)-1H-indole

Introduction

CAS No. :	79315-62-1	MDL No. :	MFCD11558894
Formula :	C21H17NO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PJQIKOUOYALITN-UHFFFAOYSA-N
M.W :	363.43	Pubchem ID :	10384101
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.05
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.99
TPSA :	56.68 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 :	Yes
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	5.39
Log Po/w (MLOGP) :	4.13
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.32
Solubility :	0.00176 mg/ml ; 0.00000483 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.000896 mg/ml ; 0.00000246 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.51
Solubility :	0.0000112 mg/ml ; 0.0000000307 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.77

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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