CAS RN: 131796-63-9
Odapipam
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260607 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS131796-63-9
- Purity/Analytical Methods: >99.0%
131796-63-9 / (5S)-8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
Basic Information
CAS
131796-63-9
Multi CAS
No
Molecular Formula
C19H20ClNO2
Molecular Weight
329.800000
Exact Mass
329.118257
SMILES
CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC4=C3OCC4)O)Cl
InChI
InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3/t16-/m1/s1
InChIKey
SKMVRXPBCSTNKE-MRXNPFEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
91.8
TPSA
32.7
LogP / Solubility
WLOGP
3.6
MLOGP
3.18
XLogP3
4
Consensus LogP
3.59
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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