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CAS 1638178-82-1 ONC201 Dihydrochloride molecular structure lightbox
CAS RN: 1638178-82-1

ONC201 Dihydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250123 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1638178-82-1
  • Purity/Analytical Methods: >99.0%
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1638178-82-1 / 11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;dihydrochloride

Standard CAS: 1638178-82-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1638178-82-1
Multi CAS
No
Molecular Formula
C24H28Cl2N4O
Molecular Weight
459.400000
Exact Mass
458.164017
SMILES
CC1=CC=CC=C1CN2C(=O)C3=C(CCN(C3)CC4=CC=CC=C4)N5C2=NCC5.Cl.Cl
InChI
InChI=1S/C24H26N4O.2ClH/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28;;/h2-10H,11-17H2,1H3;2*1H
InChIKey
HKBXPCQCBQFDML-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
128.6
TPSA
39.15

LogP / Solubility

WLOGP
4.01
MLOGP
3.56
XLogP3
4.01
Consensus LogP
3.86
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.46
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
Yes
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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