NPASS drugs

Drug Information

Drug ID:	NPD1140
Drug Name:	Ranitidine Bismuth Citrate
Molecular Formula:	C13H22N4O3S.C6H8O7.Bi
Canonical SMILES:	[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C)C.[Bi+3]
Standard InCHI:	InChI=1S/C13H22N4O3S.C6H8O7.Bi/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10;/h4-5,9,14-15H,6-8,10H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+3/p-3
Standard InCHIKey:	XAUTYMZTJWXZHZ-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1140

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	207
0.1-0.2	5135
0.2-0.3	7863
0.3-0.4	9126
0.4-0.5	8214
0.5-0.6	339
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	1.0	NPC320751
Remote Similarity	0.6871	NPC325857
Remote Similarity	0.6127	NPC471646
Remote Similarity	0.6127	NPC471647
Remote Similarity	0.6084	NPC233791
Remote Similarity	0.6073	NPC235194
Remote Similarity	0.5944	NPC471649
Remote Similarity	0.5941	NPC307682
Remote Similarity	0.5839	NPC156768
Remote Similarity	0.5806	NPC471652
Remote Similarity	0.5798	NPC471648
Remote Similarity	0.5782	NPC146316
Remote Similarity	0.5765	NPC266425
Remote Similarity	0.5764	NPC268170
Remote Similarity	0.5763	NPC189908
Remote Similarity	0.5752	NPC298087
Remote Similarity	0.5752	NPC42471
Remote Similarity	0.5751	NPC288305
Remote Similarity	0.5737	NPC473245
Remote Similarity	0.5737	NPC176304
Remote Similarity	0.5737	NPC70840
Remote Similarity	0.5714	NPC473444
Remote Similarity	0.5714	NPC26589
Remote Similarity	0.5714	NPC87391
Remote Similarity	0.5698	NPC223873
Remote Similarity	0.5692	NPC76433
Remote Similarity	0.5692	NPC186957
Remote Similarity	0.5692	NPC289167
Remote Similarity	0.5691	NPC471651
Remote Similarity	0.567	NPC197335
Remote Similarity	0.5648	NPC469964
Remote Similarity	0.5648	NPC476236
Remote Similarity	0.5648	NPC472474
Remote Similarity	0.5644	NPC108847
Remote Similarity	0.5641	NPC314659
Remote Similarity	0.5635	NPC297647
Remote Similarity	0.5634	NPC50511
Remote Similarity	0.5632	NPC216149
Remote Similarity	0.5632	NPC208170
Remote Similarity	0.5625	NPC11821
Remote Similarity	0.5616	NPC163867
Remote Similarity	0.5614	NPC208022
Remote Similarity	0.5613	NPC219969
Remote Similarity	0.5606	NPC329731
Remote Similarity	0.5604	NPC13397
Remote Similarity	0.56	NPC313918

Drug Structure

NPD1140 OpenBabel08201723592D 38 36 0 0 0 0 0 0 0 0999 V2000 8.8470 -7.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -1.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 -5.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 -5.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6714 -5.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 -4.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -3.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2647 -6.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8525 -7.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2702 -6.6434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -1.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6660 -5.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2537 -6.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0727 -4.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -3.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -5.1299 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9858 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9858 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1198 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4858 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9858 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9858 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1198 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2537 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.4858 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9858 -3.7321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.8518 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1198 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.9858 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 -2.4414 0.0000 Bi 0 1 0 0 0 15 0 0 0 0 0 0 7.4458 -8.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 -7.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4858 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 3 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 20 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 34 38 1 0 0 0 0 M CHG 4 29 -1 31 -1 33 -1 35 3 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	314.14
ALogP	0.0233
MLogP	2.01
XLogP	2.123
HDA	3
HBD	2
Rotatable Bonds	14
TPSA	108.88
RO5 Violation	0