4,7-Dimethyl-1H-indene

Introduction

CAS No. :	6974-97-6	MDL No. :	MFCD06797433
Formula :	C11H12	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DKLQZDIAQKGVTA-UHFFFAOYSA-N
M.W :	144.21	Pubchem ID :	81458
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.32
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	3.31

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.0715 mg/ml ; 0.000495 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.109 mg/ml ; 0.000757 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0447 mg/ml ; 0.00031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

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