NPASS drugs

Drug Information

Drug ID:	NPD275
Drug Name:	Carbidopa
Molecular Formula:	C10H14N2O4
Canonical SMILES:	NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C
Standard InCHI:	"InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1"
Standard InCHIKey:	TZFNLOMSOLWIDK-JTQLQIEISA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD275

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	105399
0.1-0.2	95743
0.2-0.3	9850
0.3-0.4	656
0.4-0.5	75
0.5-0.6	14
0.6-0.7	1
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6585	NPC98044
Remote Similarity	0.5854	NPC63126
Remote Similarity	0.5854	NPC321561
Remote Similarity	0.5854	NPC263994
Remote Similarity	0.5854	NPC117193
Remote Similarity	0.5854	NPC606688
Remote Similarity	0.5854	NPC608696
Remote Similarity	0.5854	NPC611679
Remote Similarity	0.561	NPC222084
Remote Similarity	0.5476	NPC161593
Remote Similarity	0.5476	NPC145888
Remote Similarity	0.5476	NPC16031
Remote Similarity	0.5476	NPC611403
Remote Similarity	0.5185	NPC229264
Remote Similarity	0.5106	NPC519450

Drug Structure

NPD275 OpenBabel08201723122D 22 22 0 0 1 0 0 0 0 0999 V2000 2.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 1 1 1 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000592
DrugBank	DB00190
ChEMBL	CHEMBL1201236
IUPHAR/BPS	5159
PharmaGKB	PA448794
KEGG Drug	D00558
PubChem CID	34359
ChEBI	39585
CAS Number	28860-95-9

Drug Properties

Molecular Weight	226.1
ALogP	-1.7005
MLogP	1.9
XLogP	-0.059
HDA	4
HBD	5
Rotatable Bonds	9
TPSA	115.81
RO5 Violation	0