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CAS 135683-73-7 Nsc692967 molecular structure lightbox
CAS RN: 135683-73-7

Nsc692967

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250217 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS135683-73-7
  • Purity/Analytical Methods: >99.0%
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135683-73-7 / (1S,4S,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one

Standard CAS: 135683-73-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135683-73-7
Multi CAS
No
Molecular Formula
C20H32O3
Molecular Weight
320.500000
Exact Mass
320.235145
SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C
InChI
InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19+,20-/m1/s1
InChIKey
MPDUJZZNNBJFAB-XYYNDNLRSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.95
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
88.77
TPSA
57.53

LogP / Solubility

WLOGP
3.32
MLOGP
2.94
XLogP3
3
Consensus LogP
3.09
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
9

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