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CAS 62596-34-3 Cyclomulberrochromene molecular structure lightbox
CAS RN: 62596-34-3

Cyclomulberrochromene

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Batchno.20251216 5mg Out of stock Inquiry
  • Product code: starshine_CAS62596-34-3
  • Purity/Analytical Methods: >99.0%
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62596-34-3 / 11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one

Standard CAS: 62596-34-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
62596-34-3
Multi CAS
Yes
Molecular Formula
C25H22O6
Molecular Weight
418.400000
Exact Mass
418.141638
InChI
InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3
InChIKey
GDQXJMLXEYSICD-UHFFFAOYSA-N

Physical Properties

Melting Point
256 - 257 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
117.79
TPSA
89.13

LogP / Solubility

WLOGP
5.46
MLOGP
4.83
XLogP3
5.2
Consensus LogP
5.16
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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