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CAS 39946-41-3 Periplocoside N molecular structure lightbox
CAS RN: 39946-41-3

Periplocoside N

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2 package records0 with current stock2 grade groups
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Batchno.20250616 10mg Out of stock Inquiry
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  • Product code: starshine_CAS39946-41-3
  • Purity/Analytical Methods: >99.0%
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39946-41-3 / 6-[1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-2-methyloxane-3,4-diol

Standard CAS: 39946-41-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39946-41-3
Multi CAS
Yes
Molecular Formula
C27H44O6
Molecular Weight
464.600000
Exact Mass
464.313789
InChI
InChI=1S/C27H44O6/c1-15-24(30)22(29)14-23(32-15)33-16(2)27(31)12-9-21-19-6-5-17-13-18(28)7-10-25(17,3)20(19)8-11-26(21,27)4/h5,15-16,18-24,28-31H,6-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1
InChIKey
MQSVACYEBUOKAY-NOQMFQFLSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.93
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
124.17
TPSA
99.38

LogP / Solubility

WLOGP
3.3
MLOGP
2.94
XLogP3
2.8
Consensus LogP
3.01
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.21

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
9.5

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