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CAS 16836-31-0 kauran-16,17-diol molecular structure lightbox
CAS RN: 16836-31-0

kauran-16,17-diol

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251024 1mg Out of stock Inquiry
Batchno.20251203 5mg Out of stock Inquiry
  • Product code: starshine_CAS16836-31-0
  • Purity/Analytical Methods: >99.0%
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16836-31-0 / (1S,4R,9R,10R,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol

Standard CAS: 16836-31-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16836-31-0
Multi CAS
No
Molecular Formula
C20H34O2
Molecular Weight
306.500000
Exact Mass
306.255880
SMILES
C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)[C@](C4)(CO)O)(C)C
InChI
InChI=1S/C20H34O2/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16-,18+,19-,20-/m0/s1
InChIKey
LCYWCTWYVKIBSA-ZYLYKIMZSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
88.38
TPSA
40.46

LogP / Solubility

WLOGP
4.14
MLOGP
3.66
XLogP3
4.9
Consensus LogP
4.23
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9

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