NPASS drugs

Drug Information

Drug ID:	NPD69
Drug Name:	Ferrous Ascorbate
Molecular Formula:	2C6H8O6.Fe
Canonical SMILES:	OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.OC[C@@H]([C@H]1OC(=O)C(=C1[O-])[O-])O.[Fe+2]
Standard InCHI:	InChI=1S/2C6H8O6.Fe/c27-1-2(8)5-3(9)4(10)6(11)12-5;/h22,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1
Standard InCHIKey:	RFBYLSCVRUTUSB-ZZMNMWMASA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD69

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	222
0.1-0.2	3004
0.2-0.3	11290
0.3-0.4	11247
0.4-0.5	4002
0.5-0.6	972
0.6-0.7	142
0.7-0.8	8
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	1.0	NPC187770
High Similarity	0.9815	NPC319423
Intermediate Similarity	0.807	NPC327103
Intermediate Similarity	0.7969	NPC276299
Intermediate Similarity	0.7812	NPC470123
Intermediate Similarity	0.7397	NPC179933
Intermediate Similarity	0.7377	NPC230296
Intermediate Similarity	0.7273	NPC19769
Intermediate Similarity	0.7231	NPC475073
Intermediate Similarity	0.7031	NPC302564

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Drug Structure

NPD69 OpenBabel08201723032D 31 30 0 0 1 0 0 0 0 0999 V2000 10.9750 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7671 -2.7653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5070 -4.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5070 -4.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8160 -3.0743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1980 -3.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9260 -1.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5102 -3.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0948 -4.8344 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9192 -4.8344 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2469 -2.7653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0070 -2.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -1.5181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6646 -2.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 -3.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 -2.3271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1646 -3.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -0.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -0.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 -1.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9247 -3.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -4.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -3.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -2.6412 0.0000 Fe 0 2 0 0 0 15 0 0 0 0 0 0 12.1339 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3023 -4.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.9181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2469 -1.6226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1326 -4.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 1 1 6 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 2 1 6 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 13 19 1 0 0 0 0 14 13 1 6 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 14 1 6 0 0 0 17 24 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 M CHG 3 9 -1 10 -1 25 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	176.03
ALogP	-1.7593
MLogP	1.46
XLogP	-0.178
HDA	6
HBD	4
Rotatable Bonds	6
TPSA	107.22
RO5 Violation	0