Oplopanone Details

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Physical and Chemical properties

PUBCHEM ID	10466745
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	238.37
Molecular Formula	" C15H26O2"
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
IUPAC Name	1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
Canonical SMILES	CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)O
PUBCHEM IUPAC INCHIKEY	WLXJHVQYKOJBBN-NJVJYBDUSA-N
Solubility Level	3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA	2.6
CACTVS TPSA	" 37.3 Ų"
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	TRUE
AlogP98	2.605
EXT CYP2D6#Prediction	FALSE

Toxicological Information

Mouse Female FDA	Multi-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Multi-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Toxic
Rat Oral LD50	2.53804 g/kg_body_weight
Ocular Irritancy	Moderate
Hepatotoxic#Prediction	TRUE
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction

Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Moderate
Environmental hazards	not classified

About Table Headings

Compound Biological Activity

Serial No.	Activity Name	Details	References (PubMed)	Other details EPA (U.S)	Clinical Trials (U.S. NIH)
1	Cytotoxic		38069688		Oplopanone