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CAS 16331-96-7 1′, 3′-Dihydro-5′-methoxy-1′,3′,3′-trimethyl-6-nitrospiro[2h-1-benzopyrano-2,2′-(2H)-indole] molecular structure lightbox
CAS RN: 16331-96-7

1′, 3′-Dihydro-5′-methoxy-1′,3′,3′-trimethyl-6-nitrospiro[2h-1-benzopyrano-2,2′-(2H)-indole]

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250723 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: LIND905601
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16331-96-7 / 5'-methoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

Standard CAS: 16331-96-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16331-96-7
Multi CAS
No
Molecular Formula
C20H20N2O4
Molecular Weight
352.400000
Exact Mass
352.142307
SMILES
CC1(C2=C(C=CC(=C2)OC)N(C13C=CC4=C(O3)C=CC(=C4)[N+](=O)[O-])C)C
InChI
InChI=1S/C20H20N2O4/c1-19(2)16-12-15(25-4)6-7-17(16)21(3)20(19)10-9-13-11-14(22(23)24)5-8-18(13)26-20/h5-12H,1-4H3
InChIKey
YPVXHRMUYMHMIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
99.91
TPSA
64.84

LogP / Solubility

WLOGP
4.13
MLOGP
3.66
XLogP3
4.7
Consensus LogP
4.16
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): 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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