CAS RN: 849925-10-6

(AS,AS)-1,1#-BIS[-(DIMETHYLAMINO)BENZYL]-(R,R)-2,2#-BIS{BIS[3,5-BIS(TRIFL

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Batchno.20250618 100mg In stock Shanghai Inquiry
Batchno.20250629 1g In stock Shanghai Inquiry
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  • Product code: starshine_CAS849925-10-6
  • Purity/Analytical Methods: >99.0%
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849925-10-6 / (AS,AS)-1,1#-BIS[-(DIMETHYLAMINO)BENZYL]-(R,R)-2,2#-BIS{BIS[3,5-BIS(TRIFL

Standard CAS: 849925-10-6 Multi CAS: Yes

Basic Information

CAS
849925-10-6
Multi CAS
Yes
Molecular Formula
C60H42F24FEN2P2
Molecular Weight
1364.700000
Exact Mass
1364.178935
InChI
InChI=1S/2C30H21F12NP.Fe/c2*1-43(2)26(17-7-4-3-5-8-17)24-9-6-10-25(24)44(22-13-18(27(31,32)33)11-19(14-22)28(34,35)36)23-15-20(29(37,38)39)12-21(16-23)30(40,41)42;/h2*3-16,26H,1-2H3;/t2*26-;/m00./s1
InChIKey
PYLZWHGISWCHOW-FKMBXMNYSA-N

Computed Properties

Structural Parameters

Heavy atom count
89
Aromatic heavy atom count
36
Fraction Csp3
0.23
Rotatable bonds
12
H-bond acceptors
2
Molar refractivity
284.83
TPSA
6.48

LogP / Solubility

WLOGP
19.05
MLOGP
16.9
XLogP3
19.05
Consensus LogP
18.33
Log S (ESOL)
-19.81
Class (ESOL)
Insoluble
Log S (Ali)
-24.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
2.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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