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CAS 861857-61-6 4-(3-TERT-BUTYLPHENYL)TETRAHYDRO-2H-PYRAN-4-AMINE molecular structure lightbox
CAS RN: 861857-61-6

4-(3-TERT-BUTYLPHENYL)TETRAHYDRO-2H-PYRAN-4-AMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251113 1g Out of stock 5-7 business days Inquiry
  • Product code: LINT926570
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861857-61-6 / 4-(3-tert-butylphenyl)oxan-4-amine

Standard CAS: 861857-61-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
861857-61-6
Multi CAS
Yes
Molecular Formula
C15H23NO
Molecular Weight
233.350000
Exact Mass
233.177964
InChI
InChI=1S/C15H23NO/c1-14(2,3)12-5-4-6-13(11-12)15(16)7-9-17-10-8-15/h4-6,11H,7-10,16H2,1-3H3
InChIKey
UVLFLNTYLDTXNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.06
TPSA
35.25

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
2.6
Consensus LogP
2.72
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

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

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