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CAS 1189950-25-1 4-[2,2,5,5-tetradeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol molecular structure lightbox
CAS RN: 1189950-25-1

4-[2,2,5,5-tetradeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol

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  • Product code: starshine_CAS1189950-25-1
  • Purity/Analytical Methods: >99.0%
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1189950-25-1 / 4-[2,2,5,5-tetradeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol

4-[2,2,5,5-tetradeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol | 4-(2,2,5,5-tetradeuterio-4-(4-hydroxyphenyl)hexan-3-yl)phenol | RefChem:510615

Standard CAS: 1189950-25-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1189950-25-1
Multi CAS
No
Molecular Formula
C18H22O2
Molecular Weight
274.400000
Exact Mass
274.187087
SMILES
[2H]C([2H])(C)C(C1=CC=C(C=C1)O)C(C2=CC=C(C=C2)O)C([2H])([2H])C
InChI
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/i3D2,4D2
InChIKey
PBBGSZCBWVPOOL-KHORGVISSA-N
Synonyms
4-[2,2,5,5-tetradeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol 4-(2,2,5,5-tetradeuterio-4-(4-hydroxyphenyl)hexan-3-yl)phenol RefChem:510615 893-321-8 Hexestrol-d4

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
82.28
TPSA
40.46

LogP / Solubility

WLOGP
4.79
MLOGP
4.22
XLogP3
5.2
Consensus LogP
4.74
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H350 (100%): May cause cancer [Danger Carcinogenicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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