3-(Dimethylamino)-2-(1-(phenylsulfonyl)-1H-indole-2-carbonyl)acrylonitrile

Introduction

CAS No. :	1265231-91-1	MDL No. :	MFCD30345534
Formula :	C20H17N3O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OQLIYMMRFFMCEJ-JQIJEIRASA-N
M.W :	379.43	Pubchem ID :	68005411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.1
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.6
TPSA :	91.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.0119 mg/ml ; 0.0000313 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.15
Solubility :	0.0027 mg/ml ; 0.00000713 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00319 mg/ml ; 0.00000841 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.28

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