NPASS drugs

Drug Information

Drug ID:	NPD9480
Drug Name:	Guanabenz Acetate
Molecular Formula:	C8H8Cl2N4.C2H4O2
Canonical SMILES:	NC(=N)N/N=C/c1c(Cl)cccc1Cl.CC(=O)O
Standard InCHI:	InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4)/b13-4+;
Standard InCHIKey:	MCSPBPXATWBACD-GAYQJXMFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9480

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	588
0.1-0.2	8032
0.2-0.3	13302
0.3-0.4	7856
0.4-0.5	954
0.5-0.6	153
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6354	NPC121708
Remote Similarity	0.6354	NPC125144
Remote Similarity	0.6082	NPC229235
Remote Similarity	0.605	NPC77294
Remote Similarity	0.6044	NPC119076
Remote Similarity	0.5918	NPC219246
Remote Similarity	0.5914	NPC200624
Remote Similarity	0.59	NPC112609
Remote Similarity	0.59	NPC122327
Remote Similarity	0.59	NPC113000
Remote Similarity	0.5897	NPC471310
Remote Similarity	0.5842	NPC276699
Remote Similarity	0.58	NPC244738
Remote Similarity	0.5798	NPC474559
Remote Similarity	0.5784	NPC139658
Remote Similarity	0.5752	NPC469330
Remote Similarity	0.5752	NPC7067
Remote Similarity	0.5728	NPC98269
Remote Similarity	0.5728	NPC325662
Remote Similarity	0.5728	NPC290638
Remote Similarity	0.5727	NPC12429
Remote Similarity	0.5714	NPC149436
Remote Similarity	0.5714	NPC192623
Remote Similarity	0.5699	NPC18259
Remote Similarity	0.5673	NPC12857
Remote Similarity	0.5652	NPC198841
Remote Similarity	0.5652	NPC269586
Remote Similarity	0.5625	NPC50266
Remote Similarity	0.5614	NPC322040
Remote Similarity	0.5607	NPC14326

Drug Structure

NPD9480 OpenBabel08211713352D 23 22 0 0 0 0 0 0 0 0999 V2000 2.2321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	230.01
ALogP	0.9849
MLogP	1.68
XLogP	3.411
HDA	4
HBD	3
Rotatable Bonds	6
TPSA	74.26
RO5 Violation	0