4-Acetyl-6-tert-butyl-1,1-dimethylindan

Introduction

CAS No. :	13171-00-1	MDL No. :	MFCD00046324
Formula :	C17H24O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKTHMQYJOWTSJO-UHFFFAOYSA-N
M.W :	244.37	Pubchem ID :	61585
Synonyms :		Chemical Name :	4-Acetyl-6-tert-butyl-1,1-dimethylindan

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.03
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
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) :	-4.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	4.99
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	3.87
Log Po/w (SILICOS-IT) :	5.26
Consensus Log Po/w :	4.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.00595 mg/ml ; 0.0000244 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.09
Solubility :	0.002 mg/ml ; 0.00000817 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.0007 mg/ml ; 0.00000286 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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