9,10-Dihydro-9,10-[1,2]benzenoanthracene

Introduction

CAS No. :	477-75-8	MDL No. :	MFCD00003813
Formula :	C20H14	Boiling Point :	No data available
Linear Structure Formula :	(C6H4)3C2H2	InChI Key :	NGDCLPXRKSWRPY-UHFFFAOYSA-N
M.W :	254.33	Pubchem ID :	92764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.44
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) :	-4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	4.83
Log Po/w (WLOGP) :	4.67
Log Po/w (MLOGP) :	6.14
Log Po/w (SILICOS-IT) :	5.14
Consensus Log Po/w :	4.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.0019 mg/ml ; 0.00000749 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00695 mg/ml ; 0.0000273 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.52
Solubility :	0.00000772 mg/ml ; 0.0000000303 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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