1,1,4,4,5,5,8,8-Octamethyl-1,2,3,4,5,6,7,8-octahydroanthracene

Introduction

CAS No. :	22306-30-5	MDL No. :	MFCD00052719
Formula :	C22H34	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NABKENULMAEYJW-UHFFFAOYSA-N
M.W :	298.51	Pubchem ID :	227657
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.73
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.29
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.11
Log Po/w (XLOGP3) :	8.18
Log Po/w (WLOGP) :	6.38
Log Po/w (MLOGP) :	7.08
Log Po/w (SILICOS-IT) :	7.01
Consensus Log Po/w :	6.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.05
Solubility :	0.0000269 mg/ml ; 0.00000009 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.04
Solubility :	0.00000272 mg/ml ; 0.0000000091 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.66
Solubility :	0.00000658 mg/ml ; 0.000000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

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

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