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

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
High Similarity	0.9022	NPC274417
High Similarity	0.9011	NPC214756
High Similarity	0.9011	NPC272075
High Similarity	0.9011	NPC295643
High Similarity	0.9	NPC120840
High Similarity	0.9	NPC113989
High Similarity	0.8989	NPC224145
High Similarity	0.8989	NPC474845
High Similarity	0.8925	NPC327179
High Similarity	0.8913	NPC269729
High Similarity	0.8901	NPC4036
High Similarity	0.8901	NPC65120
High Similarity	0.8901	NPC105189
High Similarity	0.8901	NPC145067
High Similarity	0.8901	NPC470590
High Similarity	0.8901	NPC158030
High Similarity	0.8901	NPC60755
High Similarity	0.8901	NPC285184
High Similarity	0.8901	NPC233455
High Similarity	0.8901	NPC77099
High Similarity	0.8889	NPC30522
High Similarity	0.8842	NPC475202
High Similarity	0.8842	NPC475392
High Similarity	0.8842	NPC475385
High Similarity	0.8817	NPC139570
High Similarity	0.8804	NPC86368
High Similarity	0.8791	NPC120968
High Similarity	0.8791	NPC474728
High Similarity	0.8791	NPC273621
High Similarity	0.8791	NPC477872
High Similarity	0.8791	NPC7260
High Similarity	0.8791	NPC18872
High Similarity	0.8791	NPC290614
High Similarity	0.8791	NPC291028
High Similarity	0.8791	NPC227467
High Similarity	0.8791	NPC193750
High Similarity	0.8791	NPC210037
High Similarity	0.875	NPC312660
High Similarity	0.8736	NPC286786
High Similarity	0.8736	NPC163236
High Similarity	0.8723	NPC98874
High Similarity	0.871	NPC296164
High Similarity	0.871	NPC78580
High Similarity	0.871	NPC23621
High Similarity	0.871	NPC184006
High Similarity	0.8696	NPC187722
High Similarity	0.8696	NPC38754
High Similarity	0.8681	NPC25906
High Similarity	0.8681	NPC290972
High Similarity	0.8681	NPC64872
High Similarity	0.8636	NPC132386
High Similarity	0.8621	NPC290495
High Similarity	0.8621	NPC195334
High Similarity	0.8617	NPC195715
High Similarity	0.8617	NPC148523
High Similarity	0.8617	NPC23241
High Similarity	0.8617	NPC474727
High Similarity	0.8602	NPC474436
High Similarity	0.8602	NPC63118
High Similarity	0.8602	NPC118519
High Similarity	0.8602	NPC202728
High Similarity	0.8602	NPC49776
High Similarity	0.8602	NPC229281
High Similarity	0.8602	NPC158059
High Similarity	0.8602	NPC118490
High Similarity	0.8587	NPC328141
High Similarity	0.8587	NPC130278
High Similarity	0.8571	NPC246708
High Similarity	0.8571	NPC40552
High Similarity	0.8571	NPC182797
High Similarity	0.8571	NPC52169
High Similarity	0.8557	NPC54909
High Similarity	0.8557	NPC93744
High Similarity	0.8557	NPC476888
High Similarity	0.8557	NPC233012
High Similarity	0.8542	NPC58942
High Similarity	0.8542	NPC164349
High Similarity	0.8542	NPC260149
High Similarity	0.8526	NPC62516
High Similarity	0.8526	NPC230151
High Similarity	0.8526	NPC157113
High Similarity	0.8511	NPC191412
High Similarity	0.8511	NPC114159
High Similarity	0.8511	NPC6818
High Similarity	0.8511	NPC159410
High Similarity	0.8506	NPC267517
Intermediate Similarity	0.8495	NPC474525
Intermediate Similarity	0.8478	NPC143232
Intermediate Similarity	0.8478	NPC263393
Intermediate Similarity	0.8478	NPC274330
Intermediate Similarity	0.8478	NPC121798
Intermediate Similarity	0.8478	NPC130520
Intermediate Similarity	0.8478	NPC127689
Intermediate Similarity	0.8478	NPC470588
Intermediate Similarity	0.8478	NPC61543
Intermediate Similarity	0.8478	NPC293048
Intermediate Similarity	0.8478	NPC234346
Intermediate Similarity	0.8478	NPC59263
Intermediate Similarity	0.8478	NPC225585
Intermediate Similarity	0.8478	NPC270768
Intermediate Similarity	0.8478	NPC198664
Intermediate Similarity	0.8469	NPC476890
Intermediate Similarity	0.8469	NPC40918
Intermediate Similarity	0.8462	NPC18064
Intermediate Similarity	0.8462	NPC102683
Intermediate Similarity	0.8462	NPC98442
Intermediate Similarity	0.8462	NPC88716
Intermediate Similarity	0.8462	NPC130577
Intermediate Similarity	0.8462	NPC293564
Intermediate Similarity	0.8462	NPC242468
Intermediate Similarity	0.8462	NPC51700
Intermediate Similarity	0.8462	NPC171203
Intermediate Similarity	0.8462	NPC68160
Intermediate Similarity	0.8462	NPC307426
Intermediate Similarity	0.8462	NPC142415
Intermediate Similarity	0.8438	NPC226986
Intermediate Similarity	0.8438	NPC473456
Intermediate Similarity	0.8438	NPC476878
Intermediate Similarity	0.8438	NPC89225
Intermediate Similarity	0.8438	NPC476879
Intermediate Similarity	0.8438	NPC158347
Intermediate Similarity	0.8438	NPC23680
Intermediate Similarity	0.8438	NPC259788
Intermediate Similarity	0.8438	NPC255589
Intermediate Similarity	0.8421	NPC96916
Intermediate Similarity	0.8409	NPC108476
Intermediate Similarity	0.8404	NPC169343
Intermediate Similarity	0.8404	NPC74855
Intermediate Similarity	0.8404	NPC474185
Intermediate Similarity	0.8404	NPC136313
Intermediate Similarity	0.8404	NPC307335
Intermediate Similarity	0.8387	NPC470589
Intermediate Similarity	0.8387	NPC111110
Intermediate Similarity	0.8387	NPC46441
Intermediate Similarity	0.8387	NPC126369
Intermediate Similarity	0.8384	NPC95585
Intermediate Similarity	0.8384	NPC476889
Intermediate Similarity	0.8384	NPC282233
Intermediate Similarity	0.837	NPC474512
Intermediate Similarity	0.837	NPC17733
Intermediate Similarity	0.837	NPC473242
Intermediate Similarity	0.837	NPC181225
Intermediate Similarity	0.837	NPC290690
Intermediate Similarity	0.837	NPC470629
Intermediate Similarity	0.8352	NPC74363
Intermediate Similarity	0.8352	NPC325594
Intermediate Similarity	0.8352	NPC72638
Intermediate Similarity	0.8352	NPC475862
Intermediate Similarity	0.8352	NPC84121
Intermediate Similarity	0.8352	NPC137306
Intermediate Similarity	0.8351	NPC478056
Intermediate Similarity	0.8333	NPC472806
Intermediate Similarity	0.8333	NPC96095
Intermediate Similarity	0.8333	NPC132824
Intermediate Similarity	0.8333	NPC207922
Intermediate Similarity	0.8333	NPC73004
Intermediate Similarity	0.8333	NPC116457
Intermediate Similarity	0.8333	NPC204961
Intermediate Similarity	0.8333	NPC167193
Intermediate Similarity	0.8333	NPC310546
Intermediate Similarity	0.8333	NPC158371
Intermediate Similarity	0.8333	NPC259733
Intermediate Similarity	0.8333	NPC173744
Intermediate Similarity	0.8316	NPC91010
Intermediate Similarity	0.8316	NPC474529
Intermediate Similarity	0.8316	NPC299996
Intermediate Similarity	0.8316	NPC60692
Intermediate Similarity	0.8316	NPC20235
Intermediate Similarity	0.8316	NPC282395
Intermediate Similarity	0.8316	NPC32407
Intermediate Similarity	0.8316	NPC88116
Intermediate Similarity	0.8316	NPC263548
Intermediate Similarity	0.8316	NPC231063
Intermediate Similarity	0.8316	NPC145667
Intermediate Similarity	0.8316	NPC148964
Intermediate Similarity	0.8298	NPC84319
Intermediate Similarity	0.8298	NPC966
Intermediate Similarity	0.8298	NPC288833
Intermediate Similarity	0.8298	NPC324341
Intermediate Similarity	0.8298	NPC228784
Intermediate Similarity	0.8298	NPC282616
Intermediate Similarity	0.8298	NPC472149
Intermediate Similarity	0.8298	NPC71074
Intermediate Similarity	0.8298	NPC300351
Intermediate Similarity	0.8298	NPC235884
Intermediate Similarity	0.8298	NPC52021
Intermediate Similarity	0.8298	NPC160506
Intermediate Similarity	0.8298	NPC155120
Intermediate Similarity	0.8298	NPC306541
Intermediate Similarity	0.8298	NPC25299

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