NPASS drugs

Drug Information

Drug ID:	NPD7902
Drug Name:	Carbenoxolone
Molecular Formula:	C34H50O7
Canonical SMILES:	O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C)CCC(=O)O
Standard InCHI:	"InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1"
Standard InCHIKey:	OBZHEBDUNPOCJG-WBXJDKIVSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7902

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	90791
0.1-0.2	108669
0.2-0.3	11159
0.3-0.4	859
0.4-0.5	170
0.5-0.6	61
0.6-0.7	19
0.7-0.8	1
0.8-0.85	0
0.85-0.9	3
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC297687
High Similarity	0.8676	NPC74751
High Similarity	0.8676	NPC323943
High Similarity	0.8676	NPC503895
Intermediate Similarity	0.7887	NPC482712
Remote Similarity	0.6712	NPC96095
Remote Similarity	0.6712	NPC600308
Remote Similarity	0.6667	NPC4036
Remote Similarity	0.6667	NPC65120
Remote Similarity	0.6667	NPC145067
Remote Similarity	0.6667	NPC329425
Remote Similarity	0.6667	NPC142122
Remote Similarity	0.6667	NPC233455
Remote Similarity	0.6667	NPC158030
Remote Similarity	0.6667	NPC93503
Remote Similarity	0.6667	NPC238009
Remote Similarity	0.6667	NPC599824
Remote Similarity	0.6667	NPC610357
Remote Similarity	0.6588	NPC471967
Remote Similarity	0.6447	NPC542153
Remote Similarity	0.6437	NPC482752
Remote Similarity	0.641	NPC213773
Remote Similarity	0.6164	NPC480944
Remote Similarity	0.6022	NPC40694
Remote Similarity	0.5957	NPC216997
Remote Similarity	0.5949	NPC608622
Remote Similarity	0.5949	NPC583184
Remote Similarity	0.5938	NPC471965
Remote Similarity	0.5938	NPC482749
Remote Similarity	0.5938	NPC165357
Remote Similarity	0.5895	NPC482747
Remote Similarity	0.5895	NPC202666
Remote Similarity	0.5895	NPC308597
Remote Similarity	0.5895	NPC471961
Remote Similarity	0.5895	NPC234364
Remote Similarity	0.5895	NPC59040
Remote Similarity	0.5895	NPC306411
Remote Similarity	0.5895	NPC251512
Remote Similarity	0.5895	NPC482746
Remote Similarity	0.5895	NPC79264
Remote Similarity	0.5895	NPC177058
Remote Similarity	0.5895	NPC316153
Remote Similarity	0.5895	NPC242015
Remote Similarity	0.5895	NPC79958
Remote Similarity	0.5895	NPC72997
Remote Similarity	0.5895	NPC119979
Remote Similarity	0.5895	NPC240074
Remote Similarity	0.5895	NPC103834
Remote Similarity	0.5895	NPC155297
Remote Similarity	0.5895	NPC83300
Remote Similarity	0.5895	NPC520177
Remote Similarity	0.5895	NPC582021
Remote Similarity	0.5895	NPC594468
Remote Similarity	0.5895	NPC604823
Remote Similarity	0.5895	NPC611870
Remote Similarity	0.5758	NPC312935
Remote Similarity	0.5758	NPC117736
Remote Similarity	0.5714	NPC14617
Remote Similarity	0.57	NPC262199
Remote Similarity	0.5679	NPC115470
Remote Similarity	0.5658	NPC526917
Remote Similarity	0.5644	NPC101045
Remote Similarity	0.5595	NPC181861
Remote Similarity	0.5534	NPC182377
Remote Similarity	0.5534	NPC148822
Remote Similarity	0.5481	NPC90907
Remote Similarity	0.5481	NPC41106
Remote Similarity	0.5354	NPC142048
Remote Similarity	0.5354	NPC157253
Remote Similarity	0.5354	NPC482741
Remote Similarity	0.5354	NPC482745
Remote Similarity	0.5354	NPC482743
Remote Similarity	0.5354	NPC146753
Remote Similarity	0.5354	NPC606582
Remote Similarity	0.5354	NPC610272
Remote Similarity	0.5319	NPC503035
Remote Similarity	0.5309	NPC147367
Remote Similarity	0.5244	NPC168033
Remote Similarity	0.5204	NPC566937
Remote Similarity	0.5181	NPC78580
Remote Similarity	0.5181	NPC529967
Remote Similarity	0.5161	NPC551898
Remote Similarity	0.5119	NPC198818
Remote Similarity	0.5062	NPC263272
Remote Similarity	0.506	NPC482711

Drug Structure

NPD7902 OpenBabel08211712032D 43 47 0 0 1 0 0 0 0 0999 V2000 2.7974 -0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -2.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9359 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 0.4896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8480 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -0.9792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5439 -2.4479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7839 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7295 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 1.4688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2399 0.4896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8480 -1.4688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8480 0.4896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8480 -2.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 -3.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6318 -2.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -1.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 -0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 -1.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 -2.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4798 -2.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7295 -2.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 6 33 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 32 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 30 1 6 0 0 0 22 27 1 0 0 0 0 22 35 2 0 0 0 0 23 29 1 0 0 0 0 23 32 1 1 0 0 0 24 29 1 0 0 0 0 24 41 1 1 0 0 0 25 36 2 0 0 0 0 25 37 1 0 0 0 0 26 38 2 0 0 0 0 26 41 1 0 0 0 0 27 32 1 1 0 0 0 27 34 1 0 0 0 0 28 31 1 0 0 0 0 28 39 2 0 0 0 0 28 40 1 0 0 0 0 30 3 1 1 0 0 0 31 4 1 6 0 0 0 32 5 1 1 0 0 0 33 34 1 1 0 0 0 34 7 1 1 0 0 0 37 42 1 0 0 0 0 40 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000388
DrugBank	DB02329
ChEMBL	CHEMBL499915
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number	5697-56-3

Drug Properties

Molecular Weight	570.36
ALogP	1.8821
MLogP	4.43
XLogP	6.855
HDA	7
HBD	2
Rotatable Bonds	15
TPSA	117.97
RO5 Violation	1