[email protected]
CAS 20007-85-6 cyclopenol molecular structure lightbox
CAS RN: 20007-85-6

cyclopenol

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260520 1mg In stock Inquiry
  • Product code: starshine_CAS20007-85-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

20007-85-6 / (3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione

Standard CAS: 20007-85-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20007-85-6
Multi CAS
No
Molecular Formula
C17H14N2O4
Molecular Weight
310.300000
Exact Mass
310.095357
SMILES
CN1C(=O)C2=CC=CC=C2NC(=O)[C@@]13[C@H](O3)C4=CC(=CC=C4)O
InChI
InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22)/t14-,17+/m1/s1
InChIKey
BDDNYDPRCCDQQJ-PBHICJAKSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
81.83
TPSA
82.17

LogP / Solubility

WLOGP
1.88
MLOGP
1.67
XLogP3
1.1
Consensus LogP
1.55
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

Customers Also Viewed

Get In Touch

Contact Us