9,9-Dimethyl-9H-fluorene

Introduction

CAS No. :	4569-45-3	MDL No. :	MFCD00114670
Formula :	C15H14	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZHQNDEHZACHHTA-UHFFFAOYSA-N
M.W :	194.27	Pubchem ID :	78325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.39
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	5.19
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	4.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.00737 mg/ml ; 0.0000379 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.14
Solubility :	0.0141 mg/ml ; 0.0000728 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000217 mg/ml ; 0.00000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.19

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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