CAS RN: 1240328-73-7
1,3-Bis(2,6-di-i-propylphenyl)iMidazol-2-ylidenegold(I) hydroxide, Min. 97%
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- Product code: starshine_CAS1240328-73-7
- Purity/Analytical Methods: >99.0%
1240328-73-7 / 1,3-Bis(2,6-di-i-propylphenyl)iMidazol-2-ylidenegold(I) hydroxide, Min. 97%
Basic Information
CAS
1240328-73-7
Multi CAS
No
Molecular Formula
C27H38AuN2O
Molecular Weight
603.600000
Exact Mass
603.264984
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N2C=CN([C]2)C3=C(C=CC=C3C(C)C)C(C)C.O.[Au]
InChI
InChI=1S/C27H36N2.Au.H2O/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;;/h9-16,18-21H,1-8H3;;1H2
InChIKey
QPUIPCDJKAPHHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
130.19
TPSA
37.98
LogP / Solubility
WLOGP
7.15
MLOGP
6.34
XLogP3
7.15
Consensus LogP
6.88
Log S (ESOL)
-7.98
Class (ESOL)
Insoluble
Log S (Ali)
-9.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.24
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)
-1.33
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
2.5
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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