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CAS 630057-39-5 Neoprzewaquine A molecular structure lightbox
CAS RN: 630057-39-5

Neoprzewaquine A

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Batchno.20260614 1mg Out of stock Inquiry
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  • Product code: starshine_CAS630057-39-5
  • Purity/Analytical Methods: >99.0%
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630057-39-5 / (2E)-2,11,28-trimethyl-19-methylidene-13,30-dioxaheptacyclo[21.11.0.06,18.07,15.010,14.024,32.027,31]tetratriaconta-1(23),2,6(18),7(15),10(14),11,16,24(32),27(31),28,33-undecaene-8,9,25,26-tetrone

Standard CAS: 630057-39-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
630057-39-5
Multi CAS
Yes
Molecular Formula
C36H28O6
Molecular Weight
556.600000
Exact Mass
556.188589
InChI
InChI=1S/C36H28O6/c1-17-7-5-9-24-22(12-14-26-30(24)34(40)32(38)28-20(4)16-42-36(26)28)18(2)8-6-10-23-21(17)11-13-25-29(23)33(39)31(37)27-19(3)15-41-35(25)27/h8,11-16H,1,5-7,9-10H2,2-4H3/b18-8+
InChIKey
SXQCYGZVSVUMEL-QGMBQPNBSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
22
Fraction Csp3
0.22
H-bond acceptors
6
Molar refractivity
159.03
TPSA
94.56

LogP / Solubility

WLOGP
7.97
MLOGP
7.05
XLogP3
6.4
Consensus LogP
7.14
Log S (ESOL)
-8.7
Class (ESOL)
Insoluble
Log S (Ali)
-9.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.89
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.46

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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