(1R,4S,4aR,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione

Introduction

CAS No. :	97804-50-7	MDL No. :	MFCD29044886
Formula :	C16H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NELNWZJOZOSDFH-YBFQDZRDSA-N
M.W :	238.28	Pubchem ID :	10988325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.6
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.15 mg/ml ; 0.000628 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.258 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0308 mg/ml ; 0.000129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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