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CAS 185051-75-6 LiquidaMbaric lactone molecular structure lightbox
CAS RN: 185051-75-6

LiquidaMbaric lactone

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  • Product code: starshine_CAS185051-75-6
  • Purity/Analytical Methods: >99.0%
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185051-75-6 / (1S,2S,4S,5R,6S,11R,14R,15S,18S,23R)-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione

Standard CAS: 185051-75-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
185051-75-6
Multi CAS
No
Molecular Formula
C30H44O4
Molecular Weight
468.700000
Exact Mass
468.323960
SMILES
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]56[C@]3(CC[C@@]7([C@H]5CC(CC7)(C)C)C(=O)O6)C)C)(C)C
InChI
InChI=1S/C30H44O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-17-25(3,4)19(31)9-10-26(17,5)21(27)20-22(33-20)30(28,18(29)16-24)34-23(29)32/h17-18,20-22H,8-16H2,1-7H3/t17-,18+,20-,21+,22-,26-,27+,28-,29-,30+/m0/s1
InChIKey
ATQBPBZOVWXRTA-PNZWHSTPSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.93
H-bond acceptors
4
Molar refractivity
128.83
TPSA
55.9

LogP / Solubility

WLOGP
6.1
MLOGP
5.4
XLogP3
6.1
Consensus LogP
5.87
Log S (ESOL)
-6.59
Class (ESOL)
Insoluble
Log S (Ali)
-7.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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