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CAS 1356822-09-7 Narchinol B molecular structure lightbox
CAS RN: 1356822-09-7

Narchinol B

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250212 1mg Out of stock Inquiry
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  • Product code: starshine_CAS1356822-09-7
  • Purity/Analytical Methods: >99.0%
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1356822-09-7 / (4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one

Standard CAS: 1356822-09-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356822-09-7
Multi CAS
No
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
SMILES
C[C@@H]1C[C@@H](C=C2[C@]1([C@@H](C=CC2=O)O)C)O
InChI
InChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3/t7-,8+,11-,12+/m1/s1
InChIKey
MPVZRKBKGSHLGP-FCMYFTRRSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.58
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.13
TPSA
57.53

LogP / Solubility

WLOGP
0.82
MLOGP
0.72
XLogP3
0.7
Consensus LogP
0.75
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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