CAS RN: 2219320-08-6
MSC1094308
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2219320-08-6
- Purity/Analytical Methods: >99.0%
2219320-08-6 / 4,4-bis(4-fluorophenyl)-N-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]butan-1-amine
Basic Information
CAS
2219320-08-6
Multi CAS
No
Molecular Formula
C29H29F3N2
Molecular Weight
462.500000
Exact Mass
462.228283
SMILES
C1CC2=C(CC1CNCCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)C5=C(N2)C=CC(=C5)F
InChI
InChI=1S/C29H29F3N2/c30-22-8-4-20(5-9-22)25(21-6-10-23(31)11-7-21)2-1-15-33-18-19-3-13-28-26(16-19)27-17-24(32)12-14-29(27)34-28/h4-12,14,17,19,25,33-34H,1-3,13,15-16,18H2
InChIKey
OCZIMUMAPGQEBH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
1
H-bond donors
2
Molar refractivity
130.52
TPSA
27.82
LogP / Solubility
WLOGP
6.89
MLOGP
6.1
XLogP3
7
Consensus LogP
6.66
Log S (ESOL)
-6.98
Class (ESOL)
Insoluble
Log S (Ali)
-8.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.35
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)
-0.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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