NPASS drugs

Drug Information

Drug ID:	NPD969
Drug Name:	Zilascorb (2H)
Molecular Formula:	C13H12O6
Canonical SMILES:	O=C1O[C@@H](C(=C1O)O)[C@@H]1COC(O1)([2H])c1ccccc1
Standard InCHI:	InChI=1S/C13H12O6/c14-9-10(15)12(16)19-11(9)8-6-17-13(18-8)7-4-2-1-3-5-7/h1-5,8,11,13-15H,6H2/t8-,11+,13?/m0/s1/i13D
Standard InCHIKey:	SWTGJCNCBUCXSS-GUFVNPKRSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD969

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	148
0.1-0.2	750
0.2-0.3	2156
0.3-0.4	6169
0.4-0.5	8124
0.5-0.6	9655
0.6-0.7	3600
0.7-0.8	269
0.8-0.85	17
0.85-0.9	1
0.9-0.95	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9074	NPC185840
High Similarity	0.8598	NPC148060
Intermediate Similarity	0.8364	NPC277788
Intermediate Similarity	0.8333	NPC82426
Intermediate Similarity	0.8333	NPC91820
Intermediate Similarity	0.8305	NPC229600
Intermediate Similarity	0.8182	NPC152384
Intermediate Similarity	0.8182	NPC37714
Intermediate Similarity	0.8142	NPC43584
Intermediate Similarity	0.8142	NPC264784

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Drug Structure

NPD969 OpenBabel08201723592D 22 24 0 0 1 0 0 0 0 0999 V2000 3.1859 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7111 -0.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7111 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0201 -0.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 0.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 1.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -1.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 1.6448 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 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 8 6 1 1 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 9 1 6 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M ISO 1 20 2 M END $$$$

External Identifiers

TTD	DIB006517
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	264.06
ALogP	-1.0147
MLogP	2.23
XLogP	3.303
HDA	6
HBD	2
Rotatable Bonds	4
TPSA	85.22
RO5 Violation	0