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CAS 125974-72-3 Intoplicine molecular structure lightbox
CAS RN: 125974-72-3

Intoplicine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251209 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS125974-72-3
  • Purity/Analytical Methods: >99.0%
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125974-72-3 / 16-[3-(dimethylamino)propylamino]-13-methyl-11,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-5-ol

Standard CAS: 125974-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125974-72-3
Multi CAS
No
Molecular Formula
C21H24N4O
Molecular Weight
348.400000
Exact Mass
348.195011
SMILES
CC1=CN=C(C2=C1NC3=C2C4=C(C=C3)C=C(C=C4)O)NCCCN(C)C
InChI
InChI=1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)
InChIKey
QROONAIPJKQFMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
109.17
TPSA
64.18

LogP / Solubility

WLOGP
4.25
MLOGP
3.76
XLogP3
4.3
Consensus LogP
4.1
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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