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CAS 3175-95-9 deoxyaconitine, Analytical reference molecular structure lightbox
CAS RN: 3175-95-9

deoxyaconitine, Analytical reference

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Batchno.20250710 1mg / 5mg Out of stock 8-10 business days Inquiry
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  • Product code: LIND889665
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3175-95-9 / [(1S,2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Standard CAS: 3175-95-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3175-95-9
Multi CAS
Yes
Molecular Formula
C34H47NO10
Molecular Weight
629.700000
Exact Mass
629.319997
InChI
InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
InChIKey
PHASMOUKYDUAOZ-AUQPBFSASA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
2
Molar refractivity
159.08
TPSA
133.22

LogP / Solubility

WLOGP
1.68
MLOGP
1.53
XLogP3
1.3
Consensus LogP
1.5
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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