2-Bromo-9,9-diethyl-9H-fluorene

Introduction

CAS No. :	287493-15-6	MDL No. :	MFCD09909863
Formula :	C17H17Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJXPGCTYMKCLTR-UHFFFAOYSA-N
M.W :	301.22	Pubchem ID :	12123875
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.7
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	6.2
Log Po/w (WLOGP) :	5.54
Log Po/w (MLOGP) :	5.39
Log Po/w (SILICOS-IT) :	5.89
Consensus Log Po/w :	5.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.97
Solubility :	0.000319 mg/ml ; 0.00000106 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.98
Solubility :	0.000312 mg/ml ; 0.00000104 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.6
Solubility :	0.00000758 mg/ml ; 0.0000000252 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

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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