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CAS 126721-53-7 biestriarene A molecular structure lightbox
CAS RN: 126721-53-7

biestriarene A

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Batchno.20250702 5mg Out of stock Inquiry
  • Product code: starshine_CAS126721-53-7
  • Purity/Analytical Methods: >99.0%
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126721-53-7 / 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol

Standard CAS: 126721-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126721-53-7
Multi CAS
No
Molecular Formula
C30H26O6
Molecular Weight
482.500000
Exact Mass
482.172939
SMILES
COC1=C2C(=C(C(=C1)O)C3=C4CCC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)O
InChI
InChI=1S/C30H26O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h5-6,9-14,31-34H,3-4,7-8H2,1-2H3
InChIKey
OZZPAAPLZANUHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
137.33
TPSA
99.38

LogP / Solubility

WLOGP
5.72
MLOGP
5.07
XLogP3
5.9
Consensus LogP
5.56
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.91
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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