CAS RN: 4116-38-5
1,3-DIMETHYLOROTIC ACID
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS4116-38-5
- Purity/Analytical Methods: >99.0%
4116-38-5 / 1,3-dimethyl-2,6-dioxopyrimidine-4-carboxylic acid
Basic Information
CAS
4116-38-5
Multi CAS
Yes
Molecular Formula
C7H8N2O4
Molecular Weight
184.150000
Exact Mass
184.048407
InChI
InChI=1S/C7H8N2O4/c1-8-4(6(11)12)3-5(10)9(2)7(8)13/h3H,1-2H3,(H,11,12)
InChIKey
ZXDYFTWNWCMEOS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
43.88
TPSA
81.3
LogP / Solubility
WLOGP
-1.22
MLOGP
-1.07
XLogP3
-0.9
Consensus LogP
-1.06
Log S (ESOL)
-0.49
Class (ESOL)
Very soluble
Log S (Ali)
-0.19
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.03
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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