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CAS 7436-62-6 H-CYS(BZL)-PNA molecular structure lightbox
CAS RN: 7436-62-6

H-CYS(BZL)-PNA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS7436-62-6
  • Purity/Analytical Methods: >99.0%
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7436-62-6 / (2R)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide

Standard CAS: 7436-62-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7436-62-6
Multi CAS
Yes
Molecular Formula
C16H17N3O3S
Molecular Weight
331.400000
Exact Mass
331.099063
InChI
InChI=1S/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)/t15-/m0/s1
InChIKey
HOZQMLJHNCMSRC-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
92.31
TPSA
98.26

LogP / Solubility

WLOGP
2.79
MLOGP
2.47
XLogP3
2.2
Consensus LogP
2.49
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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