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CAS 1330188-81-2 1-Benzhydrylpiperazine-d8 molecular structure lightbox
CAS RN: 1330188-81-2

1-Benzhydrylpiperazine-d8

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260420 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1330188-81-2
  • Purity/Analytical Methods: >99.0%
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1330188-81-2 / 1-benzhydryl-2,2,3,3,5,5,6,6-octadeuteriopiperazine

Standard CAS: 1330188-81-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1330188-81-2
Multi CAS
No
Molecular Formula
C17H20N2
Molecular Weight
260.400000
Exact Mass
260.212863
SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C(C2=CC=CC=C2)C3=CC=CC=C3)([2H])[2H])[2H]
InChI
InChI=1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2/i11D2,12D2,13D2,14D2
InChIKey
NWVNXDKZIQLBNM-FUEQIQQISA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
79.17
TPSA
15.27

LogP / Solubility

WLOGP
2.68
MLOGP
2.37
XLogP3
2.8
Consensus LogP
2.62
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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