CAS RN: 4272-74-6
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS4272-74-6
- Purity/Analytical Methods: >99.0%
4272-74-6 / N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide;hydrochloride
Basic Information
CAS
4272-74-6
Multi CAS
Yes
Molecular Formula
C14H22CL2N2O3S
Molecular Weight
369.300000
Exact Mass
368.072819
InChI
InChI=1S/C14H21ClN2O3S.ClH/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16;/h5-8,13,17H,2-4,9-10,16H2,1H3;1H/t13-;/m0./s1
InChIKey
YFCUZWYIPBUQBD-ZOWNYOTGSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
91.17
TPSA
89.26
LogP / Solubility
WLOGP
2
MLOGP
1.78
XLogP3
2
Consensus LogP
1.93
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.55
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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