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CAS 76410-56-5 dihydroxyaflavinine molecular structure lightbox
CAS RN: 76410-56-5

dihydroxyaflavinine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250411 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS76410-56-5
  • Purity/Analytical Methods: >99.0%
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76410-56-5 / (1S,4R,4aS,5R,7R,7aS)-9-[(2S)-1-hydroxypropan-2-yl]-8-(1H-indol-3-yl)-4,4a,7-trimethyl-1,2,3,4,5,6,7,7a,10,11-decahydrobenzo[d]naphthalene-1,5-diol

Standard CAS: 76410-56-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76410-56-5
Multi CAS
Yes
Molecular Formula
C28H39NO3
Molecular Weight
437.600000
Exact Mass
437.292994
InChI
InChI=1S/C28H39NO3/c1-16-13-24(32)27(4)18(3)9-10-23(31)28(27)12-11-19(17(2)15-30)25(26(16)28)21-14-29-22-8-6-5-7-20(21)22/h5-8,14,16-18,23-24,26,29-32H,9-13,15H2,1-4H3/t16-,17-,18-,23+,24-,26+,27-,28?/m1/s1
InChIKey
ZMEZVDUXYBOYTB-KNFQJDNVSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
9
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
4
Molar refractivity
128.93
TPSA
76.48

LogP / Solubility

WLOGP
5.14
MLOGP
4.56
XLogP3
4
Consensus LogP
4.57
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.13
Class (SILICOS-IT)
Insoluble

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)
-1.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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