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CAS 1390637-82-7 CYP3cide molecular structure lightbox
CAS RN: 1390637-82-7

CYP3cide

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250812 1mg In stock Shanghai, Shandong Inquiry
Batchno.20250902 5mg In stock Shandong Inquiry
  • Product code: starshine_CAS1390637-82-7
  • Purity/Analytical Methods: >99.0%
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1390637-82-7 / 1-methyl-3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine

Standard CAS: 1390637-82-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1390637-82-7
Multi CAS
No
Molecular Formula
C26H32N8
Molecular Weight
456.600000
Exact Mass
456.274993
SMILES
CC1=CC=C(C=C1)C2=C(C=NN2C)C3=NN(C4=C3C(=NC=N4)N5CC[C@@H](C5)N6CCCCC6)C
InChI
InChI=1S/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/m0/s1
InChIKey
WDWIMDKOXZZYHH-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
20
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
134.72
TPSA
67.9

LogP / Solubility

WLOGP
3.8
MLOGP
3.38
XLogP3
3.7
Consensus LogP
3.63
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.27
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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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