CAS RN: 27986-38-5
Methyl Dichlorostearate (mixture of isomers)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTD0999
27986-38-5 / methyl 9,10-dichlorooctadecanoate
Basic Information
CAS
27986-38-5
Multi CAS
Yes
Molecular Formula
C19H36CL2O2
Molecular Weight
367.400000
Exact Mass
366.209236
InChI
InChI=1S/C19H36Cl2O2/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18H,3-16H2,1-2H3
InChIKey
KYPMPURXQCFWCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.95
Rotatable bonds
16
H-bond acceptors
2
Molar refractivity
101.61
TPSA
26.3
LogP / Solubility
WLOGP
6.86
MLOGP
6.05
XLogP3
8
Consensus LogP
6.97
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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