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CAS 130855-22-0 ent-kaurane-3,16,17-triol molecular structure lightbox
CAS RN: 130855-22-0

ent-kaurane-3,16,17-triol

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Batchno.20260304 5mg Out of stock Inquiry
  • Product code: starshine_CAS130855-22-0
  • Purity/Analytical Methods: >99.0%
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130855-22-0 / 14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol

Standard CAS: 130855-22-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130855-22-0
Multi CAS
No
Molecular Formula
C20H34O3
Molecular Weight
322.500000
Exact Mass
322.250795
SMILES
CC1(C2CCC34CC(CCC3C2(CCC1O)C)C(C4)(CO)O)C
InChI
InChI=1S/C20H34O3/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/h13-16,21-23H,4-12H2,1-3H3
InChIKey
JRMZVZSBORMZSD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
89.77
TPSA
60.69

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
3.4
Consensus LogP
3.09
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
9.5

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