NPASS drugs

Drug Information

Drug ID:	NPD9207
Drug Name:	Risedronic Acid
Molecular Formula:	C7H11NO7P2
Canonical SMILES:	OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
Standard InCHI:	InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
Standard InCHIKey:	IIDJRNMFWXDHID-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9207

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	240
0.1-0.2	4378
0.2-0.3	12220
0.3-0.4	9670
0.4-0.5	2443
0.5-0.6	1432
0.6-0.7	428
0.7-0.8	70
0.8-0.85	7
0.85-0.9	1
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	NPC315320
High Similarity	0.8507	NPC322488
Intermediate Similarity	0.8296	NPC324611
Intermediate Similarity	0.8271	NPC471311
Intermediate Similarity	0.8271	NPC471313
Intermediate Similarity	0.8271	NPC212125
Intermediate Similarity	0.8226	NPC27802
Intermediate Similarity	0.8134	NPC165370
Intermediate Similarity	0.8134	NPC306397
Intermediate Similarity	0.7984	NPC76540
Intermediate Similarity	0.7929	NPC29702
Intermediate Similarity	0.7786	NPC297486
Intermediate Similarity	0.7786	NPC471402
Intermediate Similarity	0.7786	NPC240136
Intermediate Similarity	0.7746	NPC114310
Intermediate Similarity	0.7746	NPC471312
Intermediate Similarity	0.7727	NPC91958
Intermediate Similarity	0.7704	NPC290094
Intermediate Similarity	0.7674	NPC235843
Intermediate Similarity	0.7643	NPC256893
Intermediate Similarity	0.7642	NPC83987
Intermediate Similarity	0.7594	NPC143603
Intermediate Similarity	0.7591	NPC151489
Intermediate Similarity	0.7556	NPC265605
Intermediate Similarity	0.7556	NPC182570
Intermediate Similarity	0.7556	NPC48564
Intermediate Similarity	0.7552	NPC328029
Intermediate Similarity	0.7551	NPC471323
Intermediate Similarity	0.7536	NPC169625
Intermediate Similarity	0.7536	NPC202957
Intermediate Similarity	0.7516	NPC319456
Intermediate Similarity	0.7429	NPC89490
Intermediate Similarity	0.7422	NPC231655
Intermediate Similarity	0.7394	NPC471322
Intermediate Similarity	0.7391	NPC27740
Intermediate Similarity	0.7391	NPC476322
Intermediate Similarity	0.7383	NPC167400
Intermediate Similarity	0.7376	NPC329896
Intermediate Similarity	0.7376	NPC475090
Intermediate Similarity	0.7376	NPC475105
Intermediate Similarity	0.7338	NPC146373
Intermediate Similarity	0.7338	NPC166424
Intermediate Similarity	0.7338	NPC245244
Intermediate Similarity	0.7325	NPC211187
Intermediate Similarity	0.7319	NPC46358
Intermediate Similarity	0.729	NPC138018
Intermediate Similarity	0.7273	NPC174421
Intermediate Similarity	0.7261	NPC71079
Intermediate Similarity	0.7234	NPC278451
Intermediate Similarity	0.7215	NPC473057
Intermediate Similarity	0.7215	NPC474217
Intermediate Similarity	0.7183	NPC471589
Intermediate Similarity	0.717	NPC85918
Intermediate Similarity	0.717	NPC471178
Intermediate Similarity	0.7152	NPC59779
Intermediate Similarity	0.7152	NPC471177
Intermediate Similarity	0.7152	NPC124542
Intermediate Similarity	0.7143	NPC65408
Intermediate Similarity	0.7143	NPC256828
Intermediate Similarity	0.7134	NPC230869
Intermediate Similarity	0.7133	NPC476131
Intermediate Similarity	0.7125	NPC41717
Intermediate Similarity	0.7125	NPC278366
Intermediate Similarity	0.7125	NPC127730
Intermediate Similarity	0.7122	NPC329825
Intermediate Similarity	0.7114	NPC318935
Intermediate Similarity	0.7107	NPC97367
Intermediate Similarity	0.7105	NPC220523
Intermediate Similarity	0.7097	NPC312860
Intermediate Similarity	0.7089	NPC131718
Intermediate Similarity	0.7086	NPC159630
Intermediate Similarity	0.7086	NPC230085
Intermediate Similarity	0.7083	NPC282398
Intermediate Similarity	0.7083	NPC69914
Intermediate Similarity	0.707	NPC129721
Intermediate Similarity	0.7051	NPC263455
Intermediate Similarity	0.7034	NPC101165
Intermediate Similarity	0.7019	NPC108469
Intermediate Similarity	0.7	NPC102423
Remote Similarity	0.6994	NPC273532
Remote Similarity	0.6993	NPC302159
Remote Similarity	0.6987	NPC469760
Remote Similarity	0.6987	NPC259644
Remote Similarity	0.6987	NPC73952
Remote Similarity	0.6987	NPC469765
Remote Similarity	0.6987	NPC25008
Remote Similarity	0.6987	NPC469763
Remote Similarity	0.6987	NPC469786
Remote Similarity	0.6986	NPC330326
Remote Similarity	0.6963	NPC473901
Remote Similarity	0.6962	NPC469762
Remote Similarity	0.6957	NPC477975
Remote Similarity	0.6948	NPC112741
Remote Similarity	0.6943	NPC75540
Remote Similarity	0.6943	NPC63562
Remote Similarity	0.6943	NPC80597
Remote Similarity	0.6943	NPC70922
Remote Similarity	0.6943	NPC211572
Remote Similarity	0.6943	NPC212376
Remote Similarity	0.6928	NPC314372
Remote Similarity	0.6918	NPC113812
Remote Similarity	0.6914	NPC98187
Remote Similarity	0.6908	NPC190296
Remote Similarity	0.6899	NPC469785
Remote Similarity	0.6894	NPC311276
Remote Similarity	0.6879	NPC107287
Remote Similarity	0.6875	NPC279918
Remote Similarity	0.6867	NPC150048
Remote Similarity	0.6867	NPC203754
Remote Similarity	0.6861	NPC84268
Remote Similarity	0.6855	NPC212742
Remote Similarity	0.6855	NPC269919
Remote Similarity	0.6855	NPC132680
Remote Similarity	0.6845	NPC471997
Remote Similarity	0.6839	NPC477974
Remote Similarity	0.6832	NPC282231
Remote Similarity	0.6829	NPC314940
Remote Similarity	0.6829	NPC473764
Remote Similarity	0.6818	NPC159856
Remote Similarity	0.681	NPC160105
Remote Similarity	0.68	NPC314102
Remote Similarity	0.68	NPC251722
Remote Similarity	0.679	NPC40779
Remote Similarity	0.679	NPC78375
Remote Similarity	0.679	NPC476446
Remote Similarity	0.679	NPC469813
Remote Similarity	0.6786	NPC11863
Remote Similarity	0.677	NPC63338
Remote Similarity	0.677	NPC324203
Remote Similarity	0.677	NPC322976
Remote Similarity	0.677	NPC25899
Remote Similarity	0.6765	NPC322043
Remote Similarity	0.6761	NPC56856
Remote Similarity	0.6755	NPC169433
Remote Similarity	0.6747	NPC313791
Remote Similarity	0.6747	NPC477976
Remote Similarity	0.6731	NPC105811
Remote Similarity	0.673	NPC209362
Remote Similarity	0.6728	NPC48192
Remote Similarity	0.6726	NPC111275
Remote Similarity	0.6712	NPC313823
Remote Similarity	0.6711	NPC32002
Remote Similarity	0.6711	NPC316811
Remote Similarity	0.6711	NPC315348
Remote Similarity	0.671	NPC467188
Remote Similarity	0.6707	NPC474561
Remote Similarity	0.6707	NPC54988
Remote Similarity	0.6707	NPC49954
Remote Similarity	0.669	NPC135488
Remote Similarity	0.6689	NPC82295
Remote Similarity	0.6687	NPC252590
Remote Similarity	0.6687	NPC162268
Remote Similarity	0.6687	NPC263439
Remote Similarity	0.6686	NPC62510
Remote Similarity	0.6667	NPC78020
Remote Similarity	0.6667	NPC63751
Remote Similarity	0.6667	NPC327373
Remote Similarity	0.6667	NPC213774
Remote Similarity	0.6667	NPC325093
Remote Similarity	0.6667	NPC161292
Remote Similarity	0.6647	NPC317010
Remote Similarity	0.6647	NPC314603
Remote Similarity	0.6646	NPC24678
Remote Similarity	0.6646	NPC105818
Remote Similarity	0.6646	NPC213914
Remote Similarity	0.6628	NPC207851
Remote Similarity	0.6624	NPC470111
Remote Similarity	0.6624	NPC471957
Remote Similarity	0.6623	NPC476454
Remote Similarity	0.6623	NPC29886
Remote Similarity	0.6623	NPC261195
Remote Similarity	0.6623	NPC60553
Remote Similarity	0.6623	NPC96102
Remote Similarity	0.661	NPC106937
Remote Similarity	0.6609	NPC36498
Remote Similarity	0.6609	NPC325775
Remote Similarity	0.6608	NPC71037
Remote Similarity	0.6607	NPC469938
Remote Similarity	0.6604	NPC70406
Remote Similarity	0.659	NPC318020
Remote Similarity	0.6588	NPC248462
Remote Similarity	0.6585	NPC194640
Remote Similarity	0.6582	NPC288445
Remote Similarity	0.6579	NPC150259
Remote Similarity	0.6579	NPC105127
Remote Similarity	0.6579	NPC84911
Remote Similarity	0.6571	NPC148140
Remote Similarity	0.657	NPC48938
Remote Similarity	0.6566	NPC201700
Remote Similarity	0.6529	NPC184964
Remote Similarity	0.6525	NPC81561
Remote Similarity	0.6514	NPC328798
Remote Similarity	0.6509	NPC149155
Remote Similarity	0.6509	NPC139763
Remote Similarity	0.6509	NPC110500
Remote Similarity	0.6509	NPC203468
Remote Similarity	0.65	NPC216713
Remote Similarity	0.65	NPC153769
Remote Similarity	0.6497	NPC86288
Remote Similarity	0.6497	NPC114974

Drug Structure

NPD9207 OpenBabel08211713262D 22 22 0 0 0 0 0 0 0 0999 V2000 -3.3478 2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7826 1.6567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -1.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -0.9565 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 1.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 1.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 0.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 -0.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7414 -2.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000658
DrugBank	DB00884
ChEMBL	CHEMBL923
IUPHAR/BPS	3176
PharmaGKB	PA451255
KEGG Drug
PubChem CID	5245
ChEBI	8869
CAS Number	105462-24-6

Drug Properties

Molecular Weight	283.00
ALogP	-0.8873
MLogP	1.13
XLogP	-3.001
HDA	8
HBD	5
Rotatable Bonds	9
TPSA	167.8
RO5 Violation	0