2,7-Dichloro-9H-fluorene

Introduction

CAS No. :	7012-16-0	MDL No. :	MFCD00032840
Formula :	C13H8Cl2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDPURBHAHVFTGX-UHFFFAOYSA-N
M.W :	235.11	Pubchem ID :	251987
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.91
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	4.95
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	5.22
Consensus Log Po/w :	4.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00231 mg/ml ; 0.00000981 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.69
Solubility :	0.00482 mg/ml ; 0.0000205 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.42
Solubility :	0.0000884 mg/ml ; 0.000000376 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.18

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

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