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CAS 202914-84-9 BMS 201038-04 molecular structure lightbox
CAS RN: 202914-84-9

BMS 201038-04

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7 package records4 with current stock1 grade group
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Batchno.20260130 100mg Out of stock Inquiry
Batchno.20250711 10mg In stock Shanghai, Tianjin, Wuhan Inquiry
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Batchno.20251020 1mg In stock Shanghai, Tianjin, Wuhan Inquiry
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  • Product code: starshine_CAS202914-84-9
  • Purity/Analytical Methods: >99.0%
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202914-84-9 / methanesulfonic acid;N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide

Standard CAS: 202914-84-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
202914-84-9
Multi CAS
No
Molecular Formula
C40H41F6N3O5S
Molecular Weight
789.800000
Exact Mass
789.267112
SMILES
CS(=O)(=O)O.C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F
InChI
InChI=1S/C39H37F6N3O2.CH4O3S/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45;1-5(2,3)4/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49);1H3,(H,2,3,4)
InChIKey
QKVKOFVWUHNEBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
24
Fraction Csp3
0.35
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
3
Molar refractivity
196.85
TPSA
115.81

LogP / Solubility

WLOGP
7.89
MLOGP
7.01
XLogP3
7.89
Consensus LogP
7.6
Log S (ESOL)
-9.37
Class (ESOL)
Insoluble
Log S (Ali)
-11.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P273, P280, P318, P405, and P501

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