109113-39-5 1-(Phenylsulfonyl)-1H-pyrrolo[3,2-c]pyridine

Introduction

CAS No. :	109113-39-5	MDL No. :	MFCD11848711
Formula :	C13H10N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXCHTSUBCBYZAV-UHFFFAOYSA-N
M.W :	258.30	Pubchem ID :	11010657
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.8
TPSA :	60.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.133 mg/ml ; 0.000517 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.225 mg/ml ; 0.000871 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00761 mg/ml ; 0.0000294 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine