CAS RN: 890643-16-0
DC_05
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6 package records5 with current stock1 grade group
- Product code: starshine_CAS890643-16-0
- Purity/Analytical Methods: >99.0%
890643-16-0 / 1-carbazol-9-yl-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol
Basic Information
CAS
890643-16-0
Multi CAS
No
Molecular Formula
C25H25N3O
Molecular Weight
383.500000
Exact Mass
383.199762
InChI
InChI=1S/C25H25N3O/c29-19(16-26-14-13-18-15-27-23-10-4-1-7-20(18)23)17-28-24-11-5-2-8-21(24)22-9-3-6-12-25(22)28/h1-12,15,19,26-27,29H,13-14,16-17H2
InChIKey
LJWMTSMUQJNHOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
22
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
3
Molar refractivity
120.32
TPSA
52.98
LogP / Solubility
WLOGP
4.47
MLOGP
3.95
XLogP3
4.3
Consensus LogP
4.24
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.89
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
4
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