CAS RN: 467-55-0
Hecogenin
Product Availability
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9 package records5 with current stock2 grade groups
- Product code: ICTH0003
- Purity/Analytical Methods: >80.0%(GC)
467-55-0 / 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Basic Information
CAS
467-55-0
Multi CAS
Yes
Molecular Formula
C27H42O4
Molecular Weight
430.600000
Exact Mass
430.308310
InChI
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1
InChIKey
QOLRLLFJMZLYQJ-LOBDNJQFSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.96
H-bond acceptors
4
H-bond donors
1
Molar refractivity
118.11
TPSA
55.76
LogP / Solubility
WLOGP
4.97
MLOGP
4.4
XLogP3
4.8
Consensus LogP
4.72
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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