2,7-Di-tert-butylfluorene

Introduction

CAS No. :	58775-05-6	MDL No. :	MFCD03093998
Formula :	C21H26	Boiling Point :	-
Linear Structure Formula :	CH2(C6H3C(CH3)3)2	InChI Key :	DFZYPLLGAQIQTD-UHFFFAOYSA-N
M.W :	278.43	Pubchem ID :	4090082
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.43
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.94
Log Po/w (XLOGP3) :	6.89
Log Po/w (WLOGP) :	5.85
Log Po/w (MLOGP) :	6.6
Log Po/w (SILICOS-IT) :	6.54
Consensus Log Po/w :	5.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.2
Solubility :	0.000177 mg/ml ; 0.000000634 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.7
Solubility :	0.0000554 mg/ml ; 0.000000199 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.6
Solubility :	0.00000693 mg/ml ; 0.0000000249 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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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