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CAS 116064-77-8 dehydromiltirone molecular structure lightbox
CAS RN: 116064-77-8

dehydromiltirone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250312 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS116064-77-8
  • Purity/Analytical Methods: >99.0%
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116064-77-8 / 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione

Dehydromiltirone | 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione | RPP9EW3OBQ

Standard CAS: 116064-77-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116064-77-8
Multi CAS
No
Molecular Formula
C19H20O2
Molecular Weight
280.400000
Exact Mass
280.146330
SMILES
CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O
InChI
InChI=1S/C19H20O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11H,9H2,1-4H3
InChIKey
FQRLDPKLRMEKLQ-UHFFFAOYSA-N
Synonyms
Dehydromiltirone 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione RPP9EW3OBQ DTXSID50151273 3,4-Phenanthrenedione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)-

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.37
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
85.27
TPSA
34.14

LogP / Solubility

WLOGP
4.19
MLOGP
3.69
XLogP3
4.6
Consensus LogP
4.16
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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