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CAS 133627-17-5 5,11-dihydro-6H-11-ethyl-4-Methyl-dipyrido[3,2-b:2′,3′-e][1,4]diazepin-6-one molecular structure lightbox
CAS RN: 133627-17-5

5,11-dihydro-6H-11-ethyl-4-Methyl-dipyrido[3,2-b:2′,3′-e][1,4]diazepin-6-one

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5 package records5 with current stock2 grade groups
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Batchno.20260228 10mg / 100mg Confirm by inquiry Shanghai Inquiry
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  • Product code: LINH917325
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133627-17-5 / 2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

Standard CAS: 133627-17-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
133627-17-5
Multi CAS
No
Molecular Formula
C14H14N4O
Molecular Weight
254.290000
Exact Mass
254.116761
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C(C=CN=C31)C
InChI
InChI=1S/C14H14N4O/c1-3-18-12-10(5-4-7-15-12)14(19)17-11-9(2)6-8-16-13(11)18/h4-8H,3H2,1-2H3,(H,17,19)
InChIKey
HDVZWQWXAQRFKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.84
TPSA
58.12

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
1.8
Consensus LogP
2.17
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H373 (50%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P261, P264, P270, P272, P280, P301+P316, P301+P317, P302+P352, P319, P321, P330, P333+P317, P362+P364, P405, and P501

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