CAS RN: 14858-07-2
3,5-Dihydroxyergosta-7,22-dien-6-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS14858-07-2
- Purity/Analytical Methods: >99.0%
14858-07-2 / (9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Basic Information
CAS
14858-07-2
Multi CAS
No
Molecular Formula
C28H44O3
Molecular Weight
428.600000
Exact Mass
428.329045
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)C4([C@@]3(CCC(C4)O)C)O)C
InChI
InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-24,29,31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,26+,27+,28-/m0/s1
InChIKey
KAIVGEVOBNIWLR-QIBDZGQISA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
125.36
TPSA
57.53
LogP / Solubility
WLOGP
5.7
MLOGP
5.05
XLogP3
5.9
Consensus LogP
5.55
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.66
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)
-1.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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- Product Code: starshine_CAS14863-27-5
- Purity/Analytical method: >99.0%
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