CAS RN: 17454-47-6
2,3-NAPHTHO-15-CROWN-5
Product Availability
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4 package records0 with current stock1 grade group
- Product code: LINN907580
17454-47-6 / 2,5,8,11,14-pentaoxatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene
Basic Information
CAS
17454-47-6
Multi CAS
No
Molecular Formula
C18H22O5
Molecular Weight
318.400000
Exact Mass
318.146724
SMILES
C1COCCOC2=CC3=CC=CC=C3C=C2OCCOCCO1
InChI
InChI=1S/C18H22O5/c1-2-4-16-14-18-17(13-15(16)3-1)22-11-9-20-7-5-19-6-8-21-10-12-23-18/h1-4,13-14H,5-12H2
InChIKey
BDTDDXDRCOLVNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.44
H-bond acceptors
5
Molar refractivity
87.4
TPSA
46.15
LogP / Solubility
WLOGP
2.66
MLOGP
2.36
XLogP3
2.2
Consensus LogP
2.41
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
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