CAS RN: 70423-38-0
(S)-2-Methyl-1,4-butanediol
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS70423-38-0
- Purity/Analytical Methods: >99.0%
70423-38-0 / 2-methylbutane-1,4-diol
Basic Information
CAS
70423-38-0
Multi CAS
Yes
Molecular Formula
C5H12O2
Molecular Weight
104.150000
Exact Mass
104.083730
InChI
InChI=1S/C5H12O2/c1-5(4-7)2-3-6/h5-7H,2-4H2,1H3/t5-/m0/s1
InChIKey
MWCBGWLCXSUTHK-YFKPBYRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
27.95
TPSA
40.46
LogP / Solubility
MLOGP
-0.01
Consensus LogP
0.0000
Log S (ESOL)
-0.29
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
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)
-3.36
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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