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CAS 1627521-95-2 Anemarrhena B molecular structure lightbox
CAS RN: 1627521-95-2

Anemarrhena B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260223 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1627521-95-2
  • Purity/Analytical Methods: >99.0%
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1627521-95-2 / 2-[(1S)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propyl]-4-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol

Standard CAS: 1627521-95-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1627521-95-2
Multi CAS
No
Molecular Formula
C32H34O6
Molecular Weight
514.600000
Exact Mass
514.235539
SMILES
COC1=CC(=C(C=C1CCCC2=CC=C(C=C2)O)[C@H](CCC3=CC=C(C=C3)O)C4=C(C=C(C=C4)O)OC)O
InChI
InChI=1S/C32H34O6/c1-37-31-20-30(36)29(18-23(31)5-3-4-21-6-11-24(33)12-7-21)27(16-10-22-8-13-25(34)14-9-22)28-17-15-26(35)19-32(28)38-2/h6-9,11-15,17-20,27,33-36H,3-5,10,16H2,1-2H3/t27-/m1/s1
InChIKey
ZYWXNHLCUWCEQV-HHHXNRCGSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.25
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
4
Molar refractivity
147.72
TPSA
99.38

LogP / Solubility

WLOGP
6.47
MLOGP
5.73
XLogP3
7.4
Consensus LogP
6.53
Log S (ESOL)
-6.85
Class (ESOL)
Insoluble
Log S (Ali)
-8.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.27

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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