N-([1,1'-Biphenyl]-4-yl)-N-(4-bromophenyl)-9,9-dimethyl-9H-fluoren-2-amine

Introduction

CAS No. :	1246562-40-2	MDL No. :	MFCD20040455
Formula :	C33H26BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBLKFNHDNANUNU-UHFFFAOYSA-N
M.W :	516.47	Pubchem ID :	58131689
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.09
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	152.2
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.31
Log Po/w (XLOGP3) :	9.98
Log Po/w (WLOGP) :	9.89
Log Po/w (MLOGP) :	7.71
Log Po/w (SILICOS-IT) :	8.52
Consensus Log Po/w :	8.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.7
Solubility :	0.000000103 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.98
Solubility :	0.0000000546 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-13.49
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 :	3.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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