CAS RN: 34208-98-5

7β-Hydroxylathyrol

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  • Product code: starshine_CAS34208-98-5
  • Purity/Analytical Methods: >99.0%
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34208-98-5 / (1R,3E,5R,7S,9R,11R,12R,13S,14S)-1,9,11,13-tetrahydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one

Standard CAS: 34208-98-5 Multi CAS: Yes

Basic Information

CAS
34208-98-5
Multi CAS
Yes
Molecular Formula
C20H30O5
Molecular Weight
350.400000
Exact Mass
350.209324
InChI
InChI=1S/C20H30O5/c1-9-6-12-13(19(12,4)5)7-14(21)11(3)17(23)15-16(22)10(2)8-20(15,25)18(9)24/h6,10,12-17,21-23,25H,3,7-8H2,1-2,4-5H3/b9-6+/t10-,12+,13-,14+,15+,16-,17-,20+/m0/s1
InChIKey
NVDZRSWQWPPKAI-XAFDDLNWSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.75
H-bond acceptors
5
H-bond donors
4
Molar refractivity
93.52
TPSA
97.99

LogP / Solubility

WLOGP
1.2
MLOGP
1.08
XLogP3
0.9
Consensus LogP
1.06
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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