CAS RN: 113712-08-6
L-ARGININE 7-AMIDO-4-METHYLCOUMARIN DIHYDROCHLORIDE
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- Product code: starshine_CAS113712-08-6
- Purity/Analytical Methods: >99.0%
113712-08-6 / (2S)-2-amino-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)pentanamide;dihydrochloride
L-Arginine 7-amido-4-methylcoumarin dihydrochloride | L-Arginine 7-amido-4- methylcoumarin dihydrochloride | L-ARGININE7-AMIDO-4-METHYLCOUMARINDIHYDROCHLORIDE
Basic Information
CAS
113712-08-6
Multi CAS
Yes
Molecular Formula
C16H23Cl2N5O3
Molecular Weight
404.300000
Exact Mass
403.117795
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCN=C(N)N)N.Cl.Cl
InChI
InChI=1S/C16H21N5O3.2ClH/c1-9-7-14(22)24-13-8-10(4-5-11(9)13)21-15(23)12(17)3-2-6-20-16(18)19;;/h4-5,7-8,12H,2-3,6,17H2,1H3,(H,21,23)(H4,18,19,20);2*1H/t12-;;/m0../s1
InChIKey
QMGJRBUFCDSWOX-LTCKWSDVSA-N
Synonyms
L-Arginine 7-amido-4-methylcoumarin dihydrochloride
L-Arginine 7-amido-4- methylcoumarin dihydrochloride
L-ARGININE7-AMIDO-4-METHYLCOUMARINDIHYDROCHLORIDE
MFCD00155578
(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)pentanamide;dihydrochloride
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
4
Molar refractivity
108.23
TPSA
149.73
LogP / Solubility
WLOGP
1.26
MLOGP
1.14
XLogP3
1.26
Consensus LogP
1.22
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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