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CAS 113773-90-3 EudesM-4(15)-ene-3α,11-diol molecular structure lightbox
CAS RN: 113773-90-3

EudesM-4(15)-ene-3α,11-diol

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  • Product code: starshine_CAS113773-90-3
  • Purity/Analytical Methods: >99.0%
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113773-90-3 / (2R,4aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol

Eudesm-4(15)-ene-3alpha,11-diol | Eudesm-4(14)-ene-3|A,11-diol | orb1682597

Standard CAS: 113773-90-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113773-90-3
Multi CAS
Yes
Molecular Formula
C15H26O2
Molecular Weight
238.370000
Exact Mass
238.193280
SMILES
C[C@@]12CC[C@H](C[C@H]1C(=C)[C@@H](CC2)O)C(C)(C)O
InChI
InChI=1S/C15H26O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m1/s1
InChIKey
LEEZDPXWPYCRRM-COMQUAJESA-N
Synonyms
Eudesm-4(15)-ene-3alpha,11-diol Eudesm-4(14)-ene-3|A,11-diol orb1682597 CHEMBL5639665 HY-N3879

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.62
TPSA
40.46

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
2.3
Consensus LogP
2.58
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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