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CAS 1891-42-5 4,5-Dihydroxy-2,2-bis(3-methyl-2-butenyl)- 4-cyclopentene-1,3-dione molecular structure lightbox
CAS RN: 1891-42-5

4,5-Dihydroxy-2,2-bis(3-methyl-2-butenyl)- 4-cyclopentene-1,3-dione

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  • Product code: starshine_CAS1891-42-5
  • Purity/Analytical Methods: >99.0%
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1891-42-5 / 4,5-dihydroxy-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione

Standard CAS: 1891-42-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1891-42-5
Multi CAS
No
Molecular Formula
C15H20O4
Molecular Weight
264.320000
Exact Mass
264.136159
SMILES
CC(=CCC1(C(=O)C(=C(C1=O)O)O)CC=C(C)C)C
InChI
InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3
InChIKey
KKNXLCGOZLVUHL-UHFFFAOYSA-N

Physical Properties

Melting Point
167 - 168 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.83
TPSA
74.6

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
3.4
Consensus LogP
3.12
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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