213381-88-5 4-(4-(tert-Butyl)phenyl)-2-methyl-1H-indene

Introduction

CAS No. :	213381-88-5	MDL No. :	MFCD26961035
Formula :	C20H22	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUDWOKXLGOJFFQ-UHFFFAOYSA-N
M.W :	262.39	Pubchem ID :	9992901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.9
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	5.92
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	6.3
Log Po/w (SILICOS-IT) :	6.04
Consensus Log Po/w :	5.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.51
Solubility :	0.000814 mg/ml ; 0.0000031 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.69
Solubility :	0.00053 mg/ml ; 0.00000202 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.09
Solubility :	0.0000211 mg/ml ; 0.0000000804 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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