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CAS 175212-04-1 CMI977 molecular structure lightbox
CAS RN: 175212-04-1

CMI977

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251217 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS175212-04-1
  • Purity/Analytical Methods: >99.0%
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175212-04-1 / 1-[4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea

Standard CAS: 175212-04-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175212-04-1
Multi CAS
No
Molecular Formula
C16H19FN2O4
Molecular Weight
322.330000
Exact Mass
322.132885
SMILES
C1C[C@H](O[C@@H]1COC2=CC=C(C=C2)F)C#CCCN(C(=O)N)O
InChI
InChI=1S/C16H19FN2O4/c17-12-4-6-13(7-5-12)22-11-15-9-8-14(23-15)3-1-2-10-19(21)16(18)20/h4-7,14-15,21H,2,8-11H2,(H2,18,20)/t14-,15+/m1/s1
InChIKey
YANONWCPCKIWEC-CABCVRRESA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
80.26
TPSA
85.02

LogP / Solubility

WLOGP
1.92
MLOGP
1.7
XLogP3
1.4
Consensus LogP
1.67
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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