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CAS 1823332-89-3 (3-chloro-5-Methyl-4,5-dihydroisoxazol-5-yl)Methanol molecular structure lightbox
CAS RN: 1823332-89-3

(3-chloro-5-Methyl-4,5-dihydroisoxazol-5-yl)Methanol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250602 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINM927234
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1823332-89-3 / (3-chloro-5-methyl-4H-1,2-oxazol-5-yl)methanol

Standard CAS: 1823332-89-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1823332-89-3
Multi CAS
No
Molecular Formula
C5H8ClNO2
Molecular Weight
149.570000
Exact Mass
149.024356
SMILES
CC1(CC(=NO1)Cl)CO
InChI
InChI=1S/C5H8ClNO2/c1-5(3-8)2-4(6)7-9-5/h8H,2-3H2,1H3
InChIKey
PEJQDVHPBPIQKA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.48
TPSA
41.82

LogP / Solubility

WLOGP
0.71
MLOGP
0.62
XLogP3
0.4
Consensus LogP
0.58
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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