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CAS 144606-84-8 Schisanlignone D molecular structure lightbox
CAS RN: 144606-84-8

Schisanlignone D

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260203 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS144606-84-8
  • Purity/Analytical Methods: >99.0%
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144606-84-8 / 3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-one

Standard CAS: 144606-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144606-84-8
Multi CAS
No
Molecular Formula
C22H22O7
Molecular Weight
398.400000
Exact Mass
398.136553
SMILES
CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(=O)C1C)OCO5)OC)OC)OCO3
InChI
InChI=1S/C22H22O7/c1-10-5-12-6-14-19(28-8-26-14)21(24-3)16(12)17-13(18(23)11(10)2)7-15-20(22(17)25-4)29-9-27-15/h6-7,10-11H,5,8-9H2,1-4H3
InChIKey
ZPDDZABRYUKCAW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
103.59
TPSA
72.45

LogP / Solubility

WLOGP
3.84
MLOGP
3.4
XLogP3
4.2
Consensus LogP
3.81
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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