1-Methylindoline

Introduction

CAS No. :	824-21-5	MDL No. :	MFCD01718890
Formula :	C9H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIRXFHJQGIIJDB-UHFFFAOYSA-N
M.W :	133.19	Pubchem ID :	55830
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.44
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.506 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	2.22 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.307 mg/ml ; 0.00231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P370+P378-P403+P233-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	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