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CAS 1329624-60-3 ApovincaMinic Acid-d4 molecular structure lightbox
CAS RN: 1329624-60-3

ApovincaMinic Acid-d4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260225 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1329624-60-3
  • Purity/Analytical Methods: >99.0%
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1329624-60-3 / 15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylic acid

Standard CAS: 1329624-60-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1329624-60-3
Multi CAS
No
Molecular Formula
C20H22N2O2
Molecular Weight
322.400000
Exact Mass
322.168128
SMILES
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)O
InChI
InChI=1S/C20H22N2O2/c1-2-20-9-5-10-21-11-8-14-13-6-3-4-7-15(13)22(17(14)18(20)21)16(12-20)19(23)24/h3-4,6-7,12,18H,2,5,8-11H2,1H3,(H,23,24)/t18-,20+/m1/s1/i3D,4D,6D,7D
InChIKey
ZFCQLDAGNBFMJQ-PFJDKSMNSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
93.82
TPSA
45.47

LogP / Solubility

WLOGP
3.67
MLOGP
3.24
XLogP3
1.1
Consensus LogP
2.67
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
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)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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