[email protected]
CAS 204398-91-4 DriMentine B molecular structure lightbox
CAS RN: 204398-91-4

DriMentine B

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250421 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS204398-91-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

204398-91-4 / (1S,10S,12S)-12-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-4,13,15,17-tetraene-3,9-dione

Standard CAS: 204398-91-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204398-91-4
Multi CAS
No
Molecular Formula
C31H39N3O2
Molecular Weight
485.700000
Exact Mass
485.304228
SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C[C@@]34C[C@H]5C(=O)N6CCC=C6C(=O)N5[C@@H]3NC7=CC=CC=C47)(C)C
InChI
InChI=1S/C31H39N3O2/c1-19-12-13-25-29(2,3)14-8-15-30(25,4)21(19)17-31-18-24-26(35)33-16-7-11-23(33)27(36)34(24)28(31)32-22-10-6-5-9-20(22)31/h5-6,9-11,21,24-25,28,32H,1,7-8,12-18H2,2-4H3/t21-,24-,25-,28-,30+,31-/m0/s1
InChIKey
SUUCBHITXBJOGT-JMGSXGSMSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
140.9
TPSA
52.65

LogP / Solubility

WLOGP
5.6
MLOGP
4.96
XLogP3
6.5
Consensus LogP
5.69
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

Customers Also Viewed

Get In Touch

Contact Us