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CAS 10391-08-9 macrocalin A molecular structure lightbox
CAS RN: 10391-08-9

macrocalin A

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  • Product code: starshine_CAS10391-08-9
  • Purity/Analytical Methods: >99.0%
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10391-08-9 / (1S,4S,8R,9R,12S,13S,16R)-9-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

2-Methylundecane | Undecane, 2-methyl- | H40FL8477B

Standard CAS: 10391-08-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10391-08-9
Multi CAS
Yes
Molecular Formula
C20H26O5
Molecular Weight
346.400000
Exact Mass
346.178024
SMILES
CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)C
InChI
InChI=1S/C20H26O5/c1-10-11-4-5-12-19(8-11,15(10)21)17(23)25-13-6-7-18(2,3)14-16(22)24-9-20(12,13)14/h11-14,16,22H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16-,19+,20-/m1/s1
InChIKey
QOAOBBJDPFYUKJ-RVMSTXCCSA-N
Synonyms
2-Methylundecane Undecane, 2-methyl- H40FL8477B EINECS 230-323-4 DTXSID50873241

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
88.19
TPSA
72.83

LogP / Solubility

WLOGP
2.22
MLOGP
1.98
XLogP3
2.8
Consensus LogP
2.33
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly 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)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
10

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