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CAS 1801236-29-2 2,2′,7,7′-tetramethoxy-9,9′-spirobi[fluorene molecular structure lightbox
CAS RN: 1801236-29-2

2,2′,7,7′-tetramethoxy-9,9′-spirobi[fluorene

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251225 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1801236-29-2
  • Purity/Analytical Methods: >99.0%
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1801236-29-2 / 2,2',7,7'-tetramethoxy-9,9'-spirobi[fluorene]

Standard CAS: 1801236-29-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1801236-29-2
Multi CAS
No
Molecular Formula
C29H24O4
Molecular Weight
436.500000
Exact Mass
436.167459
SMILES
COC1=CC2=C(C=C1)C3=C(C24C5=C(C=CC(=C5)OC)C6=C4C=C(C=C6)OC)C=C(C=C3)OC
InChI
InChI=1S/C29H24O4/c1-30-17-5-9-21-22-10-6-18(31-2)14-26(22)29(25(21)13-17)27-15-19(32-3)7-11-23(27)24-12-8-20(33-4)16-28(24)29/h5-16H,1-4H3
InChIKey
CWGMPITVAHGPLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
128.95
TPSA
36.92

LogP / Solubility

WLOGP
6.06
MLOGP
5.37
XLogP3
6.3
Consensus LogP
5.91
Log S (ESOL)
-6.64
Class (ESOL)
Insoluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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