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CAS 161696-76-0 N-Demethyl olanzapine molecular structure lightbox
CAS RN: 161696-76-0

N-Demethyl olanzapine

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Batchno.20251008 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS161696-76-0
  • Purity/Analytical Methods: >99.0%
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161696-76-0 / 2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine

Standard CAS: 161696-76-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
161696-76-0
Multi CAS
No
Molecular Formula
C16H18N4S
Molecular Weight
298.400000
Exact Mass
298.125218
SMILES
CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCNCC4
InChI
InChI=1S/C16H18N4S/c1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11/h2-5,10,17,19H,6-9H2,1H3
InChIKey
FHPIXVHJEIZKJW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
89.42
TPSA
39.66

LogP / Solubility

WLOGP
3.1
MLOGP
2.74
XLogP3
2.4
Consensus LogP
2.75
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (98.6%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (98.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (98.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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