9H-Fluorene-9,9-dimethanol

Introduction

CAS No. :	4425-93-8	MDL No. :	MFCD01321348
Formula :	C15H14O2	Boiling Point :	-
Linear Structure Formula :	C13H8(CH2OH)2	InChI Key :	RHBLISBUFROBBC-UHFFFAOYSA-N
M.W :	226.27	Pubchem ID :	345022
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.71
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.298 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.793 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00326 mg/ml ; 0.0000144 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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