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CAS 1800340-40-2 BMS 986158 molecular structure lightbox
CAS RN: 1800340-40-2

BMS 986158

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251205 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1800340-40-2
  • Purity/Analytical Methods: >99.0%
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1800340-40-2 / 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

Standard CAS: 1800340-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1800340-40-2
Multi CAS
No
Molecular Formula
C30H33N5O2
Molecular Weight
495.600000
Exact Mass
495.263425
SMILES
CC1=C(N(N=N1)C)C2=CC3=C(C4=C(N3[C@@H](C5CCOCC5)C6=CC=CC=C6)C=C(C=C4)C(C)(C)O)N=C2
InChI
InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1
InChIKey
KGERZPVQIRYWRK-GDLZYMKVSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.37
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
145.34
TPSA
77.99

LogP / Solubility

WLOGP
5.54
MLOGP
4.91
XLogP3
4.1
Consensus LogP
4.85
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-7.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.08
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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