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CAS 940310-85-0 NVP-BHG 712 molecular structure lightbox
CAS RN: 940310-85-0

NVP-BHG 712

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7 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260628 100mg Out of stock Inquiry
Batchno.20251019 10mg Out of stock Inquiry
Batchno.20251025 1mg In stock Shanghai Inquiry
Batchno.20250418 250mg Out of stock Inquiry
Batchno.20250930 25mg In stock Shanghai Inquiry
Batchno.20250309 50mg Out of stock Inquiry
Batchno.20260206 5mg In stock Shanghai Inquiry
  • Product code: ICTN1099
  • Purity/Analytical Methods: >95.0%(HPLC)
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940310-85-0 / 4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

Standard CAS: 940310-85-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
940310-85-0
Multi CAS
Yes
Molecular Formula
C26F3H20N7O
Molecular Weight
503.500000
Exact Mass
503.168143
InChI
InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
InChIKey
ZCCPLJOKGAACRT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
27
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
133.39
TPSA
97.62

LogP / Solubility

WLOGP
5.75
MLOGP
5.1
XLogP3
4.7
Consensus LogP
5.18
Log S (ESOL)
-6.79
Class (ESOL)
Insoluble
Log S (Ali)
-7.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.3
Class (SILICOS-IT)
Insoluble

ADME

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

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

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