CAS 91318-10-4 DIETHYL-1,1,1′,1′-D4-STILBESTROL-3,3′,5,5′-D4 molecular structure

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CAS RN: 91318-10-4

DIETHYL-1,1,1′,1′-D4-STILBESTROL-3,3′,5,5′-D4

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Grade In stock only

Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20260520	1ml	In stock	Shanghai	Inquiry

Product code: starshine_CAS91318-10-4
Purity/Analytical Methods: >99.0%

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91318-10-4 / 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

Standard CAS: 91318-10-4 Multi CAS: Yes

Basic Information Physical Properties Computed Properties

Basic Information

CAS

91318-10-4

Multi CAS

Yes

Molecular Formula

C18H20O2

Molecular Weight

268.300000

Exact Mass

268.146330

InChI

InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+/i3D2,4D2,9D,10D,11D,12D

InChIKey

RGLYKWWBQGJZGM-XWCVKCCGSA-N

Physical Properties

Melting Point

336 to 342 °F (NTP, 1992) 169-172 °C

Physical Description

Diethylstilbestrol is an odorless tasteless white crystalline powder. (NTP, 1992)

Appearance

White crystalline powder Small plates from benzene

State

Solid

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.22

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

83.61

TPSA

40.46

LogP / Solubility

WLOGP

4.83

MLOGP

4.26

XLogP3

5.1

Consensus LogP

4.73

Log S (ESOL)

-4.73

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.25

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.89

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-0.93

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

DIETHYL-1,1,1′,1′-D4-STILBESTROL-3,3′,5,5′-D4

Product Availability

91318-10-4 / 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

Basic Information

Physical Properties

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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