CAS RN: 17360-35-9
OXOTREMORINE SESQUIFUMARATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS17360-35-9
- Purity/Analytical Methods: >99.0%
17360-35-9 / tris((E)-but-2-enedioic acid);bis(1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one)
Basic Information
CAS
17360-35-9
Multi CAS
No
Molecular Formula
C36H48N4O14
Molecular Weight
760.800000
Exact Mass
760.316702
SMILES
C1CN(CC1)CC#CCN2C(=O)CCC2.C1CN(CC1)CC#CCN2C(=O)CCC2.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C12H18N2O.3C4H4O4/c2*15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;3*5-3(6)1-2-4(7)8/h2*1-2,5-11H2;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+
InChIKey
WLYYOFJEBGHKEC-VQYXCCSOSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
6
Molar refractivity
191.76
TPSA
270.9
LogP / Solubility
WLOGP
0.55
MLOGP
0.55
XLogP3
0.55
Consensus LogP
0.55
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.97
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]
H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501
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