CAS RN: 1217512-35-0
VHVPQPYKVGDNFY-NZHIZTFASA-N
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1217512-35-0
- Purity/Analytical Methods: >99.0%
1217512-35-0 / 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1,1,1-trideuteriobutan-2-yl)-1,2,4-triazol-3-one
Basic Information
CAS
1217512-35-0
Multi CAS
No
Molecular Formula
C35H38Cl2N8O4
Molecular Weight
708.600000
Exact Mass
707.258137
SMILES
[2H]C([2H])([2H])C(CC)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
InChIKey
VHVPQPYKVGDNFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
28
Fraction Csp3
0.37
Rotatable bonds
11
H-bond acceptors
12
Molar refractivity
188.18
TPSA
104.7
LogP / Solubility
WLOGP
5.58
MLOGP
4.97
XLogP3
5.7
Consensus LogP
5.42
Log S (ESOL)
-7.43
Class (ESOL)
Insoluble
Log S (Ali)
-9.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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