CAS RN: 1264191-73-2
VTP-27999 (Hydrochloride)
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1264191-73-2
- Purity/Analytical Methods: >99.0%
1264191-73-2 / methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate;hydrochloride
Basic Information
CAS
1264191-73-2
Multi CAS
No
Molecular Formula
C26H42Cl2N4O5
Molecular Weight
561.500000
Exact Mass
560.253226
SMILES
CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N2CCC[C@H](C2)[C@H](C3=CC(=CC=C3)Cl)OCCNC(=O)OC.Cl
InChI
InChI=1S/C26H41ClN4O5.ClH/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2;/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32);1H/t19-,21-,23+,24+;/m1./s1
InChIKey
XDXSPYSCCJMHRQ-VIEYARBJSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
146.5
TPSA
101.16
LogP / Solubility
WLOGP
4
MLOGP
3.56
XLogP3
4
Consensus LogP
3.85
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.95
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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