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CAS 133825-80-6 N-(2,6-bis(isopropyl)phenyl)-N’-((1-(4-(dimethylaminomethyl)phenyl)cyclopentyl)methyl)urea molecular structure lightbox
CAS RN: 133825-80-6

N-(2,6-bis(isopropyl)phenyl)-N’-((1-(4-(dimethylaminomethyl)phenyl)cyclopentyl)methyl)urea

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250626 10mg In stock Shanghai Inquiry
Batchno.20260401 5mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS133825-80-6
  • Purity/Analytical Methods: >99.0%
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133825-80-6 / 1-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

Standard CAS: 133825-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133825-80-6
Multi CAS
No
Molecular Formula
C27H39N3O
Molecular Weight
421.600000
Exact Mass
421.309313
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NCC2(CCCC2)C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)
InChIKey
PKKNCEXEVUFFFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
132.56
TPSA
44.37

LogP / Solubility

WLOGP
6.63
MLOGP
5.86
XLogP3
6.6
Consensus LogP
6.36
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-7.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.58

Drug-likeness / Medicinal Chemistry

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

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