182438-98-8|9-(4-Bromobutyl)-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

Introduction

CAS No. :	182438-98-8	MDL No. :	MFCD27978674
Formula :	C20H19BrF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HAZOEBWGAVOBLO-UHFFFAOYSA-N
M.W :	426.27	Pubchem ID :	10526437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.48
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	5.37
Log Po/w (WLOGP) :	6.46
Log Po/w (MLOGP) :	4.45
Log Po/w (SILICOS-IT) :	6.23
Consensus Log Po/w :	5.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.68
Solubility :	0.000892 mg/ml ; 0.00000209 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.73
Solubility :	0.000785 mg/ml ; 0.00000184 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.84
Solubility :	0.000000622 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.39

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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