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CAS 4611-05-6 OPHIOBOLIN A molecular structure lightbox
CAS RN: 4611-05-6

OPHIOBOLIN A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250603 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS4611-05-6
  • Purity/Analytical Methods: >99.0%
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4611-05-6 / 4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde

Standard CAS: 4611-05-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4611-05-6
Multi CAS
Yes
Molecular Formula
C25H36O4
Molecular Weight
400.500000
Exact Mass
400.261360
InChI
InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1
InChIKey
MWYYLZRWWNBROW-BDZRSQQBSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.76
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
112.26
TPSA
63.6

LogP / Solubility

WLOGP
4.41
MLOGP
3.9
XLogP3
3.5
Consensus LogP
3.94
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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