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CAS 152811-62-6 PIBOSEROD,2H-(1,3)OXAZINO(3,2-A)INDOLE-10-CARBOXAMIDE, N-((1-BUTYL-4-PIPERIDINYL)METHYL)-3,4-DIHYDRO- molecular structure lightbox
CAS RN: 152811-62-6

PIBOSEROD,2H-(1,3)OXAZINO(3,2-A)INDOLE-10-CARBOXAMIDE, N-((1-BUTYL-4-PIPERIDINYL)METHYL)-3,4-DIHYDRO-

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  • Product code: starshine_CAS152811-62-6
  • Purity/Analytical Methods: >99.0%
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152811-62-6 / N-[(1-butylpiperidin-4-yl)methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide

Standard CAS: 152811-62-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
152811-62-6
Multi CAS
No
Molecular Formula
C22H31N3O2
Molecular Weight
369.500000
Exact Mass
369.241627
SMILES
CCCCN1CCC(CC1)CNC(=O)C2=C3N(CCCO3)C4=CC=CC=C42
InChI
InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)
InChIKey
KVCSJPATKXABRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.59
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
108.46
TPSA
46.5

LogP / Solubility

WLOGP
3.67
MLOGP
3.25
XLogP3
3.7
Consensus LogP
3.54
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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