CAS RN: 61597-96-4
(+)-Isobutyl D-lactate
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS61597-96-4
- Purity/Analytical Methods: >99.0%
61597-96-4 / 2-methylpropyl 2-hydroxypropanoate
Basic Information
CAS
61597-96-4
Multi CAS
Yes
Molecular Formula
C7H14O3
Molecular Weight
146.180000
Exact Mass
146.094294
InChI
InChI=1S/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3/t6-/m1/s1
InChIKey
WBPAQKQBUKYCJS-ZCFIWIBFSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.48
TPSA
46.53
LogP / Solubility
WLOGP
0.57
MLOGP
0.49
XLogP3
1.2
Consensus LogP
0.75
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-3.21
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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