1-(Phenylsulfonyl)-1H-indole-3-carbaldehyde

Introduction

CAS No. :	80360-20-9	MDL No. :	MFCD02681985
Formula :	C15H11NO3S	Boiling Point :	-
Linear Structure Formula :	HCOC8H5NSO2C6H5	InChI Key :	ZLARITBCJILRBL-UHFFFAOYSA-N
M.W :	285.32	Pubchem ID :	363334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.4
TPSA :	64.52 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0623 mg/ml ; 0.000218 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0573 mg/ml ; 0.000201 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00409 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

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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