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CAS 110064-71-6 12-epi-Napelline molecular structure lightbox
CAS RN: 110064-71-6

12-epi-Napelline

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Batchno.20260509 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS110064-71-6
  • Purity/Analytical Methods: >99.0%
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110064-71-6 / 11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol

12-Epinapelline | 11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol | 11-ethyl-13-methyl-6-methylidene-11-azahexacyclo(7.7.2.15,8.01,10.02,8.013,17)nonadecane-4,7,16-triol

Standard CAS: 110064-71-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110064-71-6
Multi CAS
Yes
Molecular Formula
C22H33NO3
Molecular Weight
359.500000
Exact Mass
359.246044
SMILES
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C
InChI
InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3
InChIKey
AZAZKLKDEOMJBJ-UHFFFAOYSA-N
Synonyms
12-Epinapelline 11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol 11-ethyl-13-methyl-6-methylidene-11-azahexacyclo(7.7.2.15,8.01,10.02,8.013,17)nonadecane-4,7,16-triol RefChem:1057425 12-epi-Napelline

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
98.21
TPSA
63.93

LogP / Solubility

WLOGP
1.79
MLOGP
1.6
XLogP3
1.2
Consensus LogP
1.53
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64

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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