NPASS drugs

Drug Information

Drug ID:	NPD9649
Drug Name:	Captopril
Molecular Formula:	C9H15NO3S
Canonical SMILES:	SC[C@H](C(=O)N1CCC[C@H]1C(=O)O)C
Standard InCHI:	InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
Standard InCHIKey:	FAKRSMQSSFJEIM-RQJHMYQMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9649

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	62
0.1-0.2	15358
0.2-0.3	13029
0.3-0.4	1757
0.4-0.5	468
0.5-0.6	174
0.6-0.7	34
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7887	NPC322274
Intermediate Similarity	0.7838	NPC327272
Intermediate Similarity	0.7714	NPC287693
Intermediate Similarity	0.75	NPC333075
Intermediate Similarity	0.75	NPC274499
Intermediate Similarity	0.75	NPC8488
Intermediate Similarity	0.7237	NPC320221
Intermediate Similarity	0.7083	NPC160661
Remote Similarity	0.6957	NPC11433
Remote Similarity	0.6957	NPC302003
Remote Similarity	0.6957	NPC245346
Remote Similarity	0.6795	NPC256312
Remote Similarity	0.6795	NPC161774
Remote Similarity	0.6795	NPC209156
Remote Similarity	0.6795	NPC266888
Remote Similarity	0.6753	NPC214532
Remote Similarity	0.6753	NPC196007
Remote Similarity	0.6753	NPC76297
Remote Similarity	0.6591	NPC322966
Remote Similarity	0.6543	NPC59867
Remote Similarity	0.6533	NPC84182
Remote Similarity	0.6533	NPC128005
Remote Similarity	0.6522	NPC117829
Remote Similarity	0.6494	NPC15864
Remote Similarity	0.6444	NPC476019
Remote Similarity	0.6386	NPC312315
Remote Similarity	0.6264	NPC474576
Remote Similarity	0.6235	NPC475542
Remote Similarity	0.6235	NPC470783
Remote Similarity	0.6234	NPC78312
Remote Similarity	0.6234	NPC135539
Remote Similarity	0.6234	NPC221764
Remote Similarity	0.6234	NPC196359
Remote Similarity	0.6196	NPC471098
Remote Similarity	0.6196	NPC62263
Remote Similarity	0.6196	NPC173763
Remote Similarity	0.6154	NPC474593
Remote Similarity	0.6154	NPC475801
Remote Similarity	0.6133	NPC243964
Remote Similarity	0.6049	NPC29326
Remote Similarity	0.6049	NPC315897
Remote Similarity	0.6	NPC31756
Remote Similarity	0.5977	NPC84128
Remote Similarity	0.5977	NPC53858
Remote Similarity	0.5976	NPC126186
Remote Similarity	0.5938	NPC473597
Remote Similarity	0.5934	NPC473495
Remote Similarity	0.593	NPC476137
Remote Similarity	0.593	NPC476243
Remote Similarity	0.593	NPC476117
Remote Similarity	0.593	NPC476156
Remote Similarity	0.5926	NPC470781
Remote Similarity	0.5895	NPC313265
Remote Similarity	0.589	NPC278209
Remote Similarity	0.5889	NPC90476
Remote Similarity	0.5889	NPC69374
Remote Similarity	0.5862	NPC476302
Remote Similarity	0.5859	NPC188785
Remote Similarity	0.5857	NPC322946
Remote Similarity	0.5844	NPC57420
Remote Similarity	0.5816	NPC475440
Remote Similarity	0.5783	NPC263281
Remote Similarity	0.5783	NPC178919
Remote Similarity	0.5769	NPC472609
Remote Similarity	0.5745	NPC477538
Remote Similarity	0.5733	NPC276928
Remote Similarity	0.5733	NPC64250
Remote Similarity	0.5733	NPC268927
Remote Similarity	0.5698	NPC473741
Remote Similarity	0.5698	NPC477145
Remote Similarity	0.5686	NPC323720
Remote Similarity	0.5679	NPC133183
Remote Similarity	0.5657	NPC220234
Remote Similarity	0.5652	NPC93081
Remote Similarity	0.5652	NPC140872
Remote Similarity	0.5647	NPC470782
Remote Similarity	0.5644	NPC475149
Remote Similarity	0.5644	NPC471097
Remote Similarity	0.5641	NPC289691
Remote Similarity	0.56	NPC475791
Remote Similarity	0.56	NPC13175

Drug Structure

External Identifiers

TTD	DAP000589
DrugBank	DB01197
ChEMBL	CHEMBL1560
IUPHAR/BPS	5158
PharmaGKB	PA448780
KEGG Drug	D00251
PubChem CID	44093
ChEBI	3380
CAS Number	62571-86-2

Drug Properties

Molecular Weight	217.08
ALogP	-0.7787
MLogP	1.9
XLogP	0.638
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	96.41
RO5 Violation	0