CAS RN: 860036-16-4
(1R,2R)-N,N’-Dihydroxy-N,N’-bis(diphenylacetyl)cyclohexane-1,2-diamine
Product Availability
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2 package records1 with current stock1 grade group
- Product code: ICTD3715
860036-16-4 / N-[(1R,2R)-2-[(2,2-diphenylacetyl)-hydroxyamino]cyclohexyl]-N-hydroxy-2,2-diphenylacetamide
Basic Information
CAS
860036-16-4
Multi CAS
Yes
Molecular Formula
C34H34N2O4
Molecular Weight
534.600000
Exact Mass
534.251858
InChI
InChI=1S/C34H34N2O4/c37-33(31(25-15-5-1-6-16-25)26-17-7-2-8-18-26)35(39)29-23-13-14-24-30(29)36(40)34(38)32(27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22,29-32,39-40H,13-14,23-24H2/t29-,30-/m1/s1
InChIKey
FSKBHXVAXWHEQT-LOYHVIPDSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
152.76
TPSA
81.08
LogP / Solubility
WLOGP
6.4
MLOGP
5.67
XLogP3
6.2
Consensus LogP
6.09
Log S (ESOL)
-7.1
Class (ESOL)
Insoluble
Log S (Ali)
-8.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.41
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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