NPASS drugs

Drug Information

Drug ID:	NPD8573
Drug Name:	Fumaric Acid
Molecular Formula:	C4H4O4
Canonical SMILES:	OC(=O)/C=C/C(=O)O
Standard InCHI:	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
Standard InCHIKey:	VZCYOOQTPOCHFL-OWOJBTEDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8573

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	413
0.1-0.2	14325
0.2-0.3	12470
0.3-0.4	2968
0.4-0.5	598
0.5-0.6	84
0.6-0.7	16
0.7-0.8	7
0.8-0.85	2
0.85-0.9	2
0.9-0.95	3
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC98098
High Similarity	1.0	NPC224651
High Similarity	0.9118	NPC107877
High Similarity	0.9091	NPC60675
High Similarity	0.9091	NPC297363
High Similarity	0.871	NPC323552
High Similarity	0.8611	NPC298413
Intermediate Similarity	0.8387	NPC20903
Intermediate Similarity	0.8333	NPC63598
Intermediate Similarity	0.7949	NPC41409
Intermediate Similarity	0.7895	NPC8270
Intermediate Similarity	0.7778	NPC308418
Intermediate Similarity	0.7692	NPC221250
Intermediate Similarity	0.75	NPC102879
Intermediate Similarity	0.7027	NPC122676
Intermediate Similarity	0.7	NPC281043
Remote Similarity	0.6757	NPC217161
Remote Similarity	0.675	NPC147824
Remote Similarity	0.6596	NPC43053
Remote Similarity	0.6585	NPC297608
Remote Similarity	0.6585	NPC250954
Remote Similarity	0.6571	NPC280312
Remote Similarity	0.6522	NPC122212
Remote Similarity	0.6522	NPC137419
Remote Similarity	0.6444	NPC87137
Remote Similarity	0.6383	NPC221467
Remote Similarity	0.6364	NPC304079
Remote Similarity	0.6364	NPC6963
Remote Similarity	0.6304	NPC128520
Remote Similarity	0.619	NPC203382
Remote Similarity	0.6087	NPC308331
Remote Similarity	0.6	NPC65353
Remote Similarity	0.5962	NPC51846
Remote Similarity	0.5952	NPC116125
Remote Similarity	0.5909	NPC169098
Remote Similarity	0.5882	NPC135537
Remote Similarity	0.5882	NPC474127
Remote Similarity	0.5849	NPC294938
Remote Similarity	0.5849	NPC129150
Remote Similarity	0.5833	NPC126184
Remote Similarity	0.5833	NPC313553
Remote Similarity	0.5741	NPC189700
Remote Similarity	0.5741	NPC34416
Remote Similarity	0.5741	NPC223679
Remote Similarity	0.5741	NPC254095
Remote Similarity	0.5676	NPC8466
Remote Similarity	0.566	NPC324224
Remote Similarity	0.566	NPC472808
Remote Similarity	0.5641	NPC304788
Remote Similarity	0.5636	NPC82465
Remote Similarity	0.5636	NPC97570
Remote Similarity	0.5636	NPC86789
Remote Similarity	0.5625	NPC90490
Remote Similarity	0.561	NPC9290

Drug Structure

External Identifiers

TTD	DCL000809
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	444972
ChEBI
CAS Number

Drug Properties

Molecular Weight	116.01
ALogP	-0.2252
MLogP	1.46
XLogP	-0.416
HDA	4
HBD	2
Rotatable Bonds	4
TPSA	74.6
RO5 Violation	0