CAS RN: 1175880-15-5
Ugandenial A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1175880-15-5
- Purity/Analytical Methods: >99.0%
1175880-15-5 / (1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
Ugandenial A | orb1681345 | AKOS040762614
Basic Information
CAS
1175880-15-5
Multi CAS
No
Molecular Formula
C15H22O4
Molecular Weight
266.330000
Exact Mass
266.151809
SMILES
C[C@]12CCCC([C@@H]1CC=C3[C@@]2([C@@H](OC3=O)O)O)(C)C
InChI
InChI=1S/C15H22O4/c1-13(2)7-4-8-14(3)10(13)6-5-9-11(16)19-12(17)15(9,14)18/h5,10,12,17-18H,4,6-8H2,1-3H3/t10-,12+,14-,15-/m0/s1
InChIKey
XLGNZQXMDVSKOV-FDEJFUCISA-N
Synonyms
Ugandenial A
orb1681345
AKOS040762614
CS-0203861
F94144
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.98
TPSA
66.76
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
2.2
Consensus LogP
1.84
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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