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CAS 2079885-05-3 L45 molecular structure lightbox
CAS RN: 2079885-05-3

L45

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260206 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2079885-05-3
  • Purity/Analytical Methods: >99.0%
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2079885-05-3 / (1S,2S)-1-N,1-N-dimethyl-2-N-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine

Standard CAS: 2079885-05-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2079885-05-3
Multi CAS
No
Molecular Formula
C21H24N6
Molecular Weight
360.500000
Exact Mass
360.206245
SMILES
CC1=NN=C2N1N=C(C3=CC=CC=C32)N[C@@H](C)[C@H](C4=CC=CC=C4)N(C)C
InChI
InChI=1S/C21H24N6/c1-14(19(26(3)4)16-10-6-5-7-11-16)22-20-17-12-8-9-13-18(17)21-24-23-15(2)27(21)25-20/h5-14,19H,1-4H3,(H,22,25)/t14-,19+/m0/s1
InChIKey
MSFPLTWUFWOKBX-IFXJQAMLSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
19
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
108.98
TPSA
58.35

LogP / Solubility

WLOGP
3.69
MLOGP
3.27
XLogP3
3.7
Consensus LogP
3.55
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
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
Yes
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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