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CAS 1219804-53-1 2-Methyl-d3-propyl–d4 Alcohol molecular structure lightbox
CAS RN: 1219804-53-1

2-Methyl-d3-propyl–d4 Alcohol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250126 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1219804-53-1
  • Purity/Analytical Methods: >99.0%
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1219804-53-1 / 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propan-1-ol

Standard CAS: 1219804-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219804-53-1
Multi CAS
No
Molecular Formula
C4H10O
Molecular Weight
81.160000
Exact Mass
81.117102
SMILES
[2H]C([2H])([2H])C([2H])(CO)C([2H])([2H])[2H]
InChI
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/i1D3,2D3,4D
InChIKey
ZXEKIIBDNHEJCQ-UAVYNJCWSA-N

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
21.92
TPSA
20.23

LogP / Solubility

WLOGP
0.63
MLOGP
0.54
XLogP3
0.8
Consensus LogP
0.66
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.79
Class (SILICOS-IT)
Very 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)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1

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