SID17389088

ID: ALA1518369

Chembl Id: CHEMBL1518369

Cas Number: 80-15-9

PubChem CID: 6629

Product Number: W10687

Max Phase: Preclinical

Molecular Formula: C9H12O2

Molecular Weight: 152.19

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Cumene Hydroperoxide | CUMENE HYDROPEROXIDE|80-15-9|Cumyl hydroperoxide|Cumenyl hydroperoxide|Cumolhydroperoxid|Cumolhydroperoxide|7-Cumyl hydroperoxide|Hydroperoxide, 1-methyl-1-phenylethyl|alpha,alpha-Dimethylbenzyl hydroperoxide|Cument hydroperoxide|2-hydroperoxypropan-2-ylbenzene|Hydroperoxyde de cumene|Hydroperoxyde de cumyle|Cumeenhydroperoxyde|Kumenylhydroperoxid|Isopropylbenzene hydroperoxide|7-Hydroperoxykumen|RCRA waste number U096|Hydroperoxide de cumene|Idroperossido di cumene|IdropeShow More⌵

Canonical SMILES:  CC(C)(OO)c1ccccc1

Standard InChI:  InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3

Standard InChI Key:  YQHLDYVWEZKEOX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1518369

   CUMENE HYDROPEROXIDE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 152.19

Molecular Weight (Monoisotopic): 152.0837

AlogP: 2.41

#Rotatable Bonds: 2

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.70

CX Basic pKa: ┄

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.52

Np Likeness Score: 0.76

References

1. PubChem BioAssay data set, 

2.  (2008)  Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, 

3. PubChem BioAssay data set, 

4. Fontana E, Dansette PM, Poli SM..  (2005)  Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity.,  6  (1): [PMID:16248836] [10.2174/138920005774330639]

5. Tripathi S, Chan MH, Chen C..  (2012)  An expedient synthesis of honokiol and its analogues as potential neuropreventive agents.,  22  (1): [PMID:22142539] [10.1016/j.bmcl.2011.11.030]

6. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays