CAS RN: 186097-54-1
DK-AH 269
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS186097-54-1
- Purity/Analytical Methods: >99.0%
186097-54-1 / 3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
Basic Information
CAS
186097-54-1
Multi CAS
No
Molecular Formula
C28H39ClN2O5
Molecular Weight
519.100000
Exact Mass
518.254750
SMILES
COC1=C(C=C(C=C1)CCN2CCC[C@@H](C2)CN3CCC4=CC(=C(C=C4CC3=O)OC)OC)OC.Cl
InChI
InChI=1S/C28H38N2O5.ClH/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31;/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3;1H/t21-;/m0./s1
InChIKey
MTAKUIYCCYKGJJ-BOXHHOBZSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
1
Molar refractivity
143.2
TPSA
60.47
LogP / Solubility
WLOGP
4.02
MLOGP
3.58
XLogP3
4.02
Consensus LogP
3.87
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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