CAS RN: 2115-91-5
dendrobine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2115-91-5
- Purity/Analytical Methods: >99.0%
2115-91-5 / (1S,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
Basic Information
CAS
2115-91-5
Multi CAS
No
Molecular Formula
C16H25NO2
Molecular Weight
263.370000
Exact Mass
263.188529
SMILES
CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N(C4)C)C
InChI
InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1
InChIKey
RYAHJFGVOCZDEI-UFFNCVEVSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.94
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
72.44
TPSA
29.54
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
3
Consensus LogP
2.36
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
7.5
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