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CAS 133413-70-4 PF 1022A molecular structure lightbox
CAS RN: 133413-70-4

PF 1022A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260607 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS133413-70-4
  • Purity/Analytical Methods: >99.0%
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133413-70-4 / (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

Standard CAS: 133413-70-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
133413-70-4
Multi CAS
No
Molecular Formula
C52H76N4O12
Molecular Weight
949.200000
Exact Mass
948.545974
SMILES
C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)CC2=CC=CC=C2)CC(C)C)C)C)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C
InChI
InChI=1S/C52H76N4O12/c1-31(2)25-39-49(61)65-35(9)45(57)53(11)42(28-34(7)8)52(64)68-44(30-38-23-19-16-20-24-38)48(60)56(14)40(26-32(3)4)50(62)66-36(10)46(58)54(12)41(27-33(5)6)51(63)67-43(47(59)55(39)13)29-37-21-17-15-18-22-37/h15-24,31-36,39-44H,25-30H2,1-14H3/t35-,36-,39+,40+,41+,42+,43-,44-/m1/s1
InChIKey
YJNUXGPXJFAUQJ-LYWANRAQSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
12
H-bond acceptors
12
Molar refractivity
255.21
TPSA
186.44

LogP / Solubility

WLOGP
5.66
MLOGP
5.07
XLogP3
9.5
Consensus LogP
6.74
Log S (ESOL)
-8.63
Class (ESOL)
Insoluble
Log S (Ali)
-11.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.49

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
9.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501

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