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CAS RN: 68606-18-8

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68606-18-8 / 5-chloro-2-(2-chlorophenyl)-4-methylpent-3-enoic acid;5-chloro-2,4-dimethylpent-3-enoic acid;5-chloro-2-(4-methoxyphenyl)-4-methylpent-3-enoic acid;4-(chloromethyl)-2-(2-chlorophenyl)hex-3-enoic acid;4-(chloromethyl)-2-(4-methoxyphenyl)hex-3-enoic acid;4-(chloromethyl)-2-methylhex-3-enoic acid;4-(chloromethyl)-2-phenylhex-3-enoic acid;5-chloro-4-methyl-2-phenylpent-3-enoic acid

Standard CAS: 68606-18-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
68606-18-8
Multi CAS
No
Molecular Formula
C92H110CL10O18
Molecular Weight
1858.400000
Exact Mass
1856.451843
InChI
InChI=1S/C14H17ClO3.C13H14Cl2O2.C13H15ClO3.C13H15ClO2.C12H12Cl2O2.C12H13ClO2.C8H13ClO2.C7H11ClO2/c1-3-10(9-15)8-13(14(16)17)11-4-6-12(18-2)7-5-11;1-2-9(8-14)7-11(13(16)17)10-5-3-4-6-12(10)15;1-9(8-14)7-12(13(15)16)10-3-5-11(17-2)6-4-10;1-2-10(9-14)8-12(13(15)16)11-6-4-3-5-7-11;1-8(7-13)6-10(12(15)16)9-4-2-3-5-11(9)14;1-9(8-13)7-11(12(14)15)10-5-3-2-4-6-10;1-3-7(5-9)4-6(2)8(10)11;1-5(4-8)3-6(2)7(9)10/h4-8,13H,3,9H2,1-2H3,(H,16,17);3-7,11H,2,8H2,1H3,(H,16,17);3-7,12H,8H2,1-2H3,(H,15,16);3-8,12H,2,9H2,1H3,(H,15,16);2-6,10H,7H2,1H3,(H,15,16);2-7,11H,8H2,1H3,(H,14,15);4,6H,3,5H2,1-2H3,(H,10,11);3,6H,4H2,1-2H3,(H,9,10)
InChIKey
VIXPZAWYPPDOMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
120
Aromatic heavy atom count
36
Fraction Csp3
0.35
Rotatable bonds
36
H-bond acceptors
10
H-bond donors
8
Molar refractivity
491.92
TPSA
316.86

LogP / Solubility

WLOGP
24.91
MLOGP
22.12
XLogP3
24.91
Consensus LogP
23.98
Log S (ESOL)
-24.9
Class (ESOL)
Insoluble
Log S (Ali)
-32.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-36.73
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.63

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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