90045-36-6 / azane;3,5-dinitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoic acid
Basic Information
CAS
90045-36-6
Multi CAS
No
Molecular Formula
C14H11N7O6S
Molecular Weight
405.350000
Exact Mass
405.049152
InChI
InChI=1S/C14H8N6O6S.H3N/c21-13(22)8-6-10(19(23)24)12(11(7-8)20(25)26)27-14-15-16-17-18(14)9-4-2-1-3-5-9;/h1-7H,(H,21,22);1H3
InChIKey
DGQMWGRCMXFKNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
17
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
2
Molar refractivity
95.01
TPSA
202.18
LogP / Solubility
WLOGP
2.49
MLOGP
2.22
XLogP3
2.49
Consensus LogP
2.4
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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