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CAS 1201643-08-4 BD140 [for Albumin binding assay] molecular structure lightbox
CAS RN: 1201643-08-4

BD140 [for Albumin binding assay]

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  • Product code: ICTD4898
  • Purity/Analytical Methods: >98.0%(GC)
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1201643-08-4 / 2,2-difluoro-6-methyl-4-[(E)-2-(4-propoxyphenyl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

BD140 | RefChem:561145 | 811-822-1

Standard CAS: 1201643-08-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1201643-08-4
Multi CAS
Yes
Molecular Formula
C21H21BF2N2O
Molecular Weight
366.200000
Exact Mass
366.171500
SMILES
[B-]1(N2C(=CC(=C2C=C3[N+]1=CC=C3)C)/C=C/C4=CC=C(C=C4)OCCC)(F)F
InChI
InChI=1S/C21H21BF2N2O/c1-3-13-27-20-10-7-17(8-11-20)6-9-19-14-16(2)21-15-18-5-4-12-25(18)22(23,24)26(19)21/h4-12,14-15H,3,13H2,1-2H3/b9-6+
InChIKey
NDQRWYKJLFZGBK-RMKNXTFCSA-N
Synonyms
BD140 RefChem:561145 811-822-1 BD140 [for Albumin binding assay] 2,2-difluoro-6-methyl-4-[(E)-2-(4-propoxyphenyl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
11
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
107.13
TPSA
17.17

LogP / Solubility

WLOGP
4.99
MLOGP
4.41
XLogP3
4.99
Consensus LogP
4.8
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
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)
-1.41

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
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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