CAS RN: 155614-01-0
IR-1061
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS155614-01-0
- Purity/Analytical Methods: >99.0%
155614-01-0 / 4-[(E)-2-[(3Z)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium tetrafluoroborate
Basic Information
CAS
155614-01-0
Multi CAS
No
Molecular Formula
C44H34BClF4S2
Molecular Weight
749.100000
Exact Mass
748.181964
SMILES
[B-](F)(F)(F)F.C1CC(=C(/C(=C\C=C2C=C(SC(=C2)C3=CC=CC=C3)C4=CC=CC=C4)/C1)Cl)/C=C/C5=CC(=[S+]C(=C5)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C44H34ClS2.BF4/c45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37;2-1(3,4)5/h1-12,14-21,24-31H,13,22-23H2;/q+1;-1
InChIKey
QRLZQHNDSCIJTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
30
Fraction Csp3
0.07
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
218.14
TPSA
53.5000
LogP / Solubility
WLOGP
15.03
MLOGP
13.3
XLogP3
15.03
Consensus LogP
14.45
Log S (ESOL)
-13.92
Class (ESOL)
Insoluble
Log S (Ali)
-16.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.85
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.39
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
6
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]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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