NPASS drugs

Drug Information

Drug ID:	NPD7900
Drug Name:	Carbenoxolone Disodium
Molecular Formula:	C34H50O7.2Na
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-].[Na+].[Na+]
Standard InCHI:	"InChI=1S/C34H50O7.2Na/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);;/q;2*+1/p-2/t21-,23-,24-,27+,30+,31-,32-,33+,34+;;/m0../s1"
Standard InCHIKey:	BQENDLAVTKRQMS-SBBGFIFASA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7900

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	97227
0.1-0.2	105916
0.2-0.3	7961
0.3-0.4	499
0.4-0.5	110
0.5-0.6	21
0.6-0.7	5
0.7-0.8	1
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
Intermediate Similarity	0.7013	NPC297687
Remote Similarity	0.68	NPC74751
Remote Similarity	0.68	NPC323943
Remote Similarity	0.68	NPC503895
Remote Similarity	0.6154	NPC482712
Remote Similarity	0.6027	NPC480944
Remote Similarity	0.5789	NPC278983
Remote Similarity	0.5789	NPC91298
Remote Similarity	0.5526	NPC526917
Remote Similarity	0.5244	NPC608622
Remote Similarity	0.5244	NPC583184
Remote Similarity	0.5217	NPC471967
Remote Similarity	0.5185	NPC147367
Remote Similarity	0.5125	NPC96095
Remote Similarity	0.5125	NPC600308
Remote Similarity	0.5122	NPC4036
Remote Similarity	0.5122	NPC65120
Remote Similarity	0.5122	NPC145067
Remote Similarity	0.5122	NPC329425
Remote Similarity	0.5122	NPC142122
Remote Similarity	0.5122	NPC233455
Remote Similarity	0.5122	NPC158030
Remote Similarity	0.5122	NPC93503
Remote Similarity	0.5122	NPC238009
Remote Similarity	0.5122	NPC599824
Remote Similarity	0.5122	NPC610357
Remote Similarity	0.5106	NPC482752

Drug Structure

NPD7900 OpenBabel08211712032D 43 45 0 0 1 0 0 0 0 0999 V2000 8.9982 -3.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5211 -5.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 -2.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2034 -4.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0506 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2034 -1.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1338 -5.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2866 -5.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8978 -2.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8978 -5.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0506 -5.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0506 -2.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 -0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 -3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -2.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 -2.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -2.4565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3562 -4.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8978 -3.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7450 -5.3913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9810 -5.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4394 -5.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2034 -3.9239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4783 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7450 -4.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -1.4783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9674 -2.4565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0506 -4.4130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3562 -2.4565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2034 -2.9457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3562 -5.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9810 -6.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8282 -5.3913 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.4394 -4.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 -4.1509 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.5922 -5.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -3.0806 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -7.8587 0.0000 Na 0 3 0 0 0 15 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 M CHG 4 37 -1 40 -1 42 1 43 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	568.34
ALogP	0.5265
MLogP	4.43
XLogP	5.893
HDA	7
HBD	0
Rotatable Bonds	15
TPSA	123.63
RO5 Violation	1