![CAS 1894192-03-0 1-((11bR)-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)-3,5-dimethylpiperidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1894192-03-0.gif)
CAS RN: 1894192-03-0
1-((11bR)-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)-3,5-dimethylpiperidine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1894192-03-0
- Purity/Analytical Methods: >99.0%
1894192-03-0 / 1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-3,5-dimethylpiperidine
Basic Information
CAS
1894192-03-0
Multi CAS
No
Molecular Formula
C27H26NO2P
Molecular Weight
427.500000
Exact Mass
427.170116
SMILES
CC1CC(CN(C1)P2OC3=C(C4=CC=CC=C4C=C3)C5=C(O2)C=CC6=CC=CC=C65)C
InChI
InChI=1S/C27H26NO2P/c1-18-15-19(2)17-28(16-18)31-29-24-13-11-20-7-3-5-9-22(20)26(24)27-23-10-6-4-8-21(23)12-14-25(27)30-31/h3-14,18-19H,15-17H2,1-2H3
InChIKey
KYXGTLYQABYRIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
23
Fraction Csp3
0.26
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
132.23
TPSA
29.52
LogP / Solubility
WLOGP
8.21
MLOGP
7.25
XLogP3
7.8
Consensus LogP
7.75
Log S (ESOL)
-8.15
Class (ESOL)
Insoluble
Log S (Ali)
-8.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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![CAS 1894192-04-1 3,5-dimethyl-1-((11bR)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)piperidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1894192-04-1.gif)
