CAS RN: 2387505-78-2
Calhex 231 hydrochloride
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5 package records2 with current stock1 grade group
- Product code: starshine_CAS2387505-78-2
- Purity/Analytical Methods: >99.0%
2387505-78-2 / 4-chloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride
Basic Information
CAS
2387505-78-2
Multi CAS
No
Molecular Formula
C25H28Cl2N2O
Molecular Weight
443.400000
Exact Mass
442.157869
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)N[C@H]3CCCC[C@@H]3NC(=O)C4=CC=C(C=C4)Cl.Cl
InChI
InChI=1S/C25H27ClN2O.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)27-23-11-4-5-12-24(23)28-25(29)19-13-15-20(26)16-14-19;/h2-3,6-10,13-17,23-24,27H,4-5,11-12H2,1H3,(H,28,29);1H/t17-,23+,24+;/m1./s1
InChIKey
KZPHZSFSFANQIS-GRFVZBLOSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
127.71
TPSA
41.13
LogP / Solubility
WLOGP
6.31
MLOGP
5.58
XLogP3
6.31
Consensus LogP
6.07
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-7.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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