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CAS 2803460-75-3 Carbamic acid, N-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 2803460-75-3

Carbamic acid, N-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]-, 1,1-dimethylethyl ester

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  • Product code: starshine_CAS2803460-75-3
  • Purity/Analytical Methods: >99.0%
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2803460-75-3 / tert-butyl N-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]carbamate

Standard CAS: 2803460-75-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2803460-75-3
Multi CAS
No
Molecular Formula
C15H21NO3
Molecular Weight
263.330000
Exact Mass
263.152144
InChI
InChI=1S/C15H21NO3/c1-14(2,3)19-13(18)16-15(8-9-15)12-6-4-11(10-17)5-7-12/h4-7,17H,8-10H2,1-3H3,(H,16,18)
InChIKey
TVDBEZVJYKMUKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.65
TPSA
58.56

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
1.9
Consensus LogP
2.32
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

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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