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CAS 139122-81-9 tripterifordin molecular structure lightbox
CAS RN: 139122-81-9

tripterifordin

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  • Product code: starshine_CAS139122-81-9
  • Purity/Analytical Methods: >99.0%
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139122-81-9 / (1R,2R,5R,6R,8S,11S,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one

Standard CAS: 139122-81-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139122-81-9
Multi CAS
No
Molecular Formula
C20H30O3
Molecular Weight
318.400000
Exact Mass
318.219495
SMILES
C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3CC[C@H](C4)[C@](C5)(C)O)COC2=O
InChI
InChI=1S/C20H30O3/c1-17-7-3-8-20(12-23-16(17)21)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13-,14-,15-,17-,18-,19+,20+/m1/s1
InChIKey
KLMZPLYXGZZBCX-CJSYXLNHSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.95
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.58
TPSA
46.53

LogP / Solubility

WLOGP
3.69
MLOGP
3.26
XLogP3
3.8
Consensus LogP
3.58
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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