CAS RN: 3776-39-4
enmein
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251028 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS3776-39-4
- Purity/Analytical Methods: >99.0%
3776-39-4 / (1S,4S,6S,8R,9S,12S,13S,16R)-6,9-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Basic Information
CAS
3776-39-4
Multi CAS
Yes
Molecular Formula
C20H26O6
Molecular Weight
362.400000
Exact Mass
362.172939
InChI
InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16+,19+,20-/m1/s1
InChIKey
MQOJPNKACWKUGI-UJBBOIRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
89.58
TPSA
93.06
LogP / Solubility
WLOGP
1.2
MLOGP
1.07
XLogP3
1.8
Consensus LogP
1.36
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-4.08
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
10
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