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CAS 18172-33-3 CYCLOPIAZONIC ACID molecular structure lightbox
CAS RN: 18172-33-3

CYCLOPIAZONIC ACID

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4 package records3 with current stock1 grade group
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Batchno.20250403 10mg In stock Inquiry
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  • Product code: starshine_CAS18172-33-3
  • Purity/Analytical Methods: >99.0%
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18172-33-3 / (2R,3S,9R)-5-acetyl-4-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one

Standard CAS: 18172-33-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
18172-33-3
Multi CAS
No
Molecular Formula
C20H20N2O3
Molecular Weight
336.400000
Exact Mass
336.147393
SMILES
CC(=O)C1=C([C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O
InChI
InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1
InChIKey
SZINUGQCTHLQAZ-DQYPLSBCSA-N

Physical Properties

Melting Point
245-246 °C
Physical Description
Solid; [HSDB]
Appearance
A solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
93.28
TPSA
73.4

LogP / Solubility

WLOGP
2.83
MLOGP
2.5
XLogP3
2.2
Consensus LogP
2.51
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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