CAS RN: 1618102-42-3
DBCO-(CH2)2-NH2-CO-(CH2)2COOH
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1618102-42-3
- Purity/Analytical Methods: >99.0%
1618102-42-3 / 4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-4-oxobutanoic acid
Basic Information
CAS
1618102-42-3
Multi CAS
No
Molecular Formula
C22H20N2O4
Molecular Weight
376.400000
Exact Mass
376.142307
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)CCC(=O)O
InChI
InChI=1S/C22H20N2O4/c25-20(11-12-22(27)28)23-14-13-21(26)24-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-19(17)24/h1-8H,11-15H2,(H,23,25)(H,27,28)
InChIKey
JJGPKMDKBAMLRN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
104.55
TPSA
86.71
LogP / Solubility
WLOGP
2.3
MLOGP
2.05
XLogP3
1.6
Consensus LogP
1.98
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38
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
2.5
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