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CAS 899822-99-2 3-(hydroxymethyl)-3-nitro-1-(4-octylphenyl)-Ben molecular structure lightbox
CAS RN: 899822-99-2

3-(hydroxymethyl)-3-nitro-1-(4-octylphenyl)-Ben

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260615 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS899822-99-2
  • Purity/Analytical Methods: >99.0%
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899822-99-2 / 3-(hydroxymethyl)-3-nitro-1-(4-octylphenyl)butane-1,4-diol

Standard CAS: 899822-99-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
899822-99-2
Multi CAS
No
Molecular Formula
C19H31NO5
Molecular Weight
353.500000
Exact Mass
353.220223
InChI
InChI=1S/C19H31NO5/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18(23)13-19(14-21,15-22)20(24)25/h9-12,18,21-23H,2-8,13-15H2,1H3
InChIKey
SUSUNJZIRVZIIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
13
H-bond acceptors
5
H-bond donors
3
Molar refractivity
97
TPSA
103.83

LogP / Solubility

WLOGP
3.01
MLOGP
2.67
XLogP3
3.8
Consensus LogP
3.16
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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