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CAS 59474-01-0 (10-METHYL-9-ANTHRACENYL) CARBAMIMIDOTHIOIC ACID METHYL ESTER HYDROCHLORIDE molecular structure lightbox
CAS RN: 59474-01-0

(10-METHYL-9-ANTHRACENYL) CARBAMIMIDOTHIOIC ACID METHYL ESTER HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250905 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS59474-01-0
  • Purity/Analytical Methods: >99.0%
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59474-01-0 / (10-methylanthracen-9-yl)methyl carbamimidothioate;hydrochloride

Standard CAS: 59474-01-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59474-01-0
Multi CAS
Yes
Molecular Formula
C17H17CLN2S
Molecular Weight
316.800000
Exact Mass
316.080097
InChI
InChI=1S/C17H16N2S.ClH/c1-11-12-6-2-4-8-14(12)16(10-20-17(18)19)15-9-5-3-7-13(11)15;/h2-9H,10H2,1H3,(H3,18,19);1H
InChIKey
VIBMUYOXJUCEMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
14
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
96.65
TPSA
49.87

LogP / Solubility

WLOGP
4.85
MLOGP
4.28
XLogP3
4.85
Consensus LogP
4.66
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.21

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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