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CAS 36451-14-6 Neotheaflavin molecular structure lightbox
CAS RN: 36451-14-6

Neotheaflavin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250823 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS36451-14-6
  • Purity/Analytical Methods: >99.0%
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36451-14-6 / 3,4,5-trihydroxy-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-one

Standard CAS: 36451-14-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36451-14-6
Multi CAS
Yes
Molecular Formula
C29H24O12
Molecular Weight
564.500000
Exact Mass
564.126776
InChI
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22+,28-,29-/m1/s1
InChIKey
IPMYMEWFZKHGAX-WCQFOESSSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
23
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
12
H-bond donors
9
Molar refractivity
140.92
TPSA
217.6

LogP / Solubility

WLOGP
2.21
MLOGP
1.99
XLogP3
0.6
Consensus LogP
1.6
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.59

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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