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CAS 10563-70-9 Melitracen hydrochloride molecular structure lightbox
CAS RN: 10563-70-9

Melitracen hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250105 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS10563-70-9
  • Purity/Analytical Methods: >99.0%
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10563-70-9 / 3-(10,10-dimethylanthracen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

MELITRACEN HYDROCHLORIDE | Melitracen HCl | Thymeol hydrochloride

Standard CAS: 10563-70-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10563-70-9
Multi CAS
Yes
Molecular Formula
C21H26ClN
Molecular Weight
327.900000
Exact Mass
327.175378
SMILES
CC1(C2=CC=CC=C2C(=CCCN(C)C)C3=CC=CC=C31)C.Cl
InChI
InChI=1S/C21H25N.ClH/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21;/h5-8,10-14H,9,15H2,1-4H3;1H
InChIKey
RADLXCPDUXFGFF-UHFFFAOYSA-N
Synonyms
MELITRACEN HYDROCHLORIDE Melitracen HCl Thymeol hydrochloride U-24973A U-24,973A

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
102.51
TPSA
3.24

LogP / Solubility

WLOGP
5.13
MLOGP
4.53
XLogP3
5.13
Consensus LogP
4.93
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.41
Class (SILICOS-IT)
Insoluble

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)
-1.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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