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CAS 210537-05-6 1,11b-Dihydro-11b-hydroxyMaackiain molecular structure lightbox
CAS RN: 210537-05-6

1,11b-Dihydro-11b-hydroxyMaackiain

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260406 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS210537-05-6
  • Purity/Analytical Methods: >99.0%
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210537-05-6 / (1R,12R,13S)-13-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,17-tetraen-16-one

Standard CAS: 210537-05-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210537-05-6
Multi CAS
No
Molecular Formula
C16H14O6
Molecular Weight
302.280000
Exact Mass
302.079038
SMILES
C1C[C@@]2([C@H]3[C@@H](COC2=CC1=O)C4=CC5=C(C=C4O3)OCO5)O
InChI
InChI=1S/C16H14O6/c17-8-1-2-16(18)14(3-8)19-6-10-9-4-12-13(21-7-20-12)5-11(9)22-15(10)16/h3-5,10,15,18H,1-2,6-7H2/t10-,15+,16+/m0/s1
InChIKey
IFWVGNKYQITBOH-AMKSKSKJSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.44
H-bond acceptors
6
H-bond donors
1
Molar refractivity
72.95
TPSA
74.22

LogP / Solubility

WLOGP
1.27
MLOGP
1.13
XLogP3
0.4
Consensus LogP
0.93
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately 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)
-3.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5

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