4,4'-(9H-Fluorene-9,9-diyl)diphenol

Introduction

CAS No. :	3236-71-3	MDL No. :	MFCD00191392
Formula :	C25H18O2	Boiling Point :	-
Linear Structure Formula :	HOC6H4C(C12H8)C6H4OH	InChI Key :	YWFPGFJLYRKYJZ-UHFFFAOYSA-N
M.W :	350.41	Pubchem ID :	76716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.79
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	5.96
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	4.63
Log Po/w (SILICOS-IT) :	5.65
Consensus Log Po/w :	4.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.29
Solubility :	0.000178 mg/ml ; 0.000000509 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.59
Solubility :	0.000091 mg/ml ; 0.00000026 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.02
Solubility :	0.000000335 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.11

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P264-P280-P302+P352-P391-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	3077
Hazard Statements:	H315-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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