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CAS 125628-97-9 RO 41-0960 COMT IHIBITOR molecular structure lightbox
CAS RN: 125628-97-9

RO 41-0960 COMT IHIBITOR

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7 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250105 100mg In stock Shanghai Inquiry
Batchno.20250622 10mg In stock Shanghai Inquiry
Batchno.20260417 1g Out of stock Inquiry
Batchno.20260117 250mg In stock Shanghai Inquiry
Batchno.20260108 25mg In stock Shanghai Inquiry
Batchno.20260428 50mg In stock Shanghai Inquiry
Batchno.20260205 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS125628-97-9
  • Purity/Analytical Methods: >99.0%
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125628-97-9 / (3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone

Standard CAS: 125628-97-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125628-97-9
Multi CAS
No
Molecular Formula
C13H8FNO5
Molecular Weight
277.200000
Exact Mass
277.038651
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])F
InChI
InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H
InChIKey
RQPAUNZYTYHKHA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
66.26
TPSA
100.67

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
3
Consensus LogP
2.49
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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