2'-Bromo-2,7-di-tert-butyl-9,9'-spirobi[fluorene]

Introduction

CAS No. :	393841-81-1	MDL No. :	MFCD20921691
Formula :	C33H31Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBKNCZFSPQICQT-UHFFFAOYSA-N
M.W :	507.50	Pubchem ID :	23531513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	148.98
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) :	-2.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.42
Log Po/w (XLOGP3) :	10.41
Log Po/w (WLOGP) :	9.39
Log Po/w (MLOGP) :	8.19
Log Po/w (SILICOS-IT) :	10.0
Consensus Log Po/w :	8.68

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.94
Solubility :	0.0000000589 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.35
Solubility :	0.0000000225 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.29
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.71

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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