NPASS drugs

Drug Information

Drug ID:	NPD274
Drug Name:	Carbidopa
Molecular Formula:	C10H14N2O4.H2O
Canonical SMILES:	NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C.O
Standard InCHI:	"InChI=1S/C10H14N2O4.H2O/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);1H2/t10-;/m0./s1"
Standard InCHIKey:	QTAOMKOIBXZKND-PPHPATTJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD274

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

NPD274 OpenBabel08201723122D 25 24 0 0 1 0 0 0 0 0999 V2000 4.4641 -4.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -6.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.5000 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 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

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