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 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	165
0.1-0.2	890
0.2-0.3	3142
0.3-0.4	7348
0.4-0.5	8764
0.5-0.6	4519
0.6-0.7	3850
0.7-0.8	1885
0.8-0.85	231
0.85-0.9	80
0.9-0.95	16
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9333	NPC74751
High Similarity	0.931	NPC162107
High Similarity	0.931	NPC46912
High Similarity	0.9195	NPC10005
High Similarity	0.9195	NPC9892
High Similarity	0.9195	NPC91525
High Similarity	0.9195	NPC329943
High Similarity	0.914	NPC471966
High Similarity	0.9101	NPC475049
High Similarity	0.9032	NPC26413

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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
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