5,5,10,10-Tetramethyl-5,10-dihydroindeno[2,1-a]indene

Introduction

CAS No. :	89057-44-3	MDL No. :	MFCD26403658
Formula :	C20H20	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWHZIRWZLWBQBB-UHFFFAOYSA-N
M.W :	260.37	Pubchem ID :	13329962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.51
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	5.19
Log Po/w (WLOGP) :	5.18
Log Po/w (MLOGP) :	6.3
Log Po/w (SILICOS-IT) :	5.78
Consensus Log Po/w :	5.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.17
Solubility :	0.00177 mg/ml ; 0.00000679 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.00301 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.51
Solubility :	0.00000795 mg/ml ; 0.0000000305 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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