NPASS drugs

Drug Information

Drug ID:	NPD1776
Drug Name:	S-Adenosylmethionine
Molecular Formula:	C15H22N6O5S
Canonical SMILES:	C[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
Standard InCHI:	"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1"
Standard InCHIKey:	MEFKEPWMEQBLKI-AIRLBKTGSA-O
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD1776

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	84377
0.1-0.2	125772
0.2-0.3	902
0.3-0.4	427
0.4-0.5	180
0.5-0.6	45
0.6-0.7	16
0.7-0.8	7
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC318958
Intermediate Similarity	0.831	NPC325906
Intermediate Similarity	0.831	NPC511513
Intermediate Similarity	0.831	NPC599868
Intermediate Similarity	0.8243	NPC319273
Intermediate Similarity	0.7945	NPC320773
Intermediate Similarity	0.7606	NPC328662
Intermediate Similarity	0.7568	NPC563538
Intermediate Similarity	0.7568	NPC606116
Intermediate Similarity	0.7432	NPC320774
Intermediate Similarity	0.7432	NPC320051
Intermediate Similarity	0.7361	NPC324135
Remote Similarity	0.6835	NPC241482
Remote Similarity	0.6667	NPC566076
Remote Similarity	0.6667	NPC605894
Remote Similarity	0.6494	NPC316774
Remote Similarity	0.6389	NPC514003
Remote Similarity	0.6176	NPC317821
Remote Similarity	0.6	NPC156461
Remote Similarity	0.6	NPC322476
Remote Similarity	0.6	NPC107374
Remote Similarity	0.6	NPC2499
Remote Similarity	0.6	NPC532382
Remote Similarity	0.6	NPC584269
Remote Similarity	0.6	NPC600382
Remote Similarity	0.6	NPC605359
Remote Similarity	0.6	NPC609539
Remote Similarity	0.6	NPC612067
Remote Similarity	0.5934	NPC324088
Remote Similarity	0.5904	NPC543756
Remote Similarity	0.5806	NPC514171
Remote Similarity	0.561	NPC324484
Remote Similarity	0.56	NPC136349
Remote Similarity	0.56	NPC219313
Remote Similarity	0.56	NPC525749
Remote Similarity	0.557	NPC328479
Remote Similarity	0.557	NPC604652
Remote Similarity	0.5556	NPC497909
Remote Similarity	0.5526	NPC578663
Remote Similarity	0.5488	NPC40958
Remote Similarity	0.5455	NPC542450
Remote Similarity	0.5443	NPC185991
Remote Similarity	0.5443	NPC321814
Remote Similarity	0.5443	NPC509277
Remote Similarity	0.5443	NPC611766
Remote Similarity	0.5412	NPC316618
Remote Similarity	0.5412	NPC518734
Remote Similarity	0.5316	NPC177964
Remote Similarity	0.5309	NPC319099
Remote Similarity	0.527	NPC229974
Remote Similarity	0.527	NPC292506
Remote Similarity	0.5244	NPC325378
Remote Similarity	0.5238	NPC327314
Remote Similarity	0.5233	NPC327566
Remote Similarity	0.5185	NPC552222
Remote Similarity	0.5185	NPC598126
Remote Similarity	0.5181	NPC324198
Remote Similarity	0.5181	NPC316939
Remote Similarity	0.5181	NPC319558
Remote Similarity	0.5181	NPC326529
Remote Similarity	0.5181	NPC319100
Remote Similarity	0.5181	NPC603572
Remote Similarity	0.5181	NPC607210
Remote Similarity	0.5176	NPC316617
Remote Similarity	0.5176	NPC584589
Remote Similarity	0.5172	NPC321692
Remote Similarity	0.5119	NPC130586
Remote Similarity	0.5119	NPC317780
Remote Similarity	0.5119	NPC539967
Remote Similarity	0.5119	NPC602178
Remote Similarity	0.5057	NPC319557
Remote Similarity	0.5057	NPC552750
Remote Similarity	0.5057	NPC590280

Drug Structure

NPD1776 OpenBabel08211701082D 34 36 0 0 1 0 0 0 0 0999 V2000 -2.9508 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3109 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9582 1.7091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9941 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8601 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6492 2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 1.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -1.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -1.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 2.8681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 3.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 0.4307 0.0000 S 0 3 3 0 0 0 0 0 0 0 0 0 -6.6055 2.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 0.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -0.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 -1.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2965 3.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 18 2 0 0 0 0 5 19 1 0 0 0 0 6 20 2 0 0 0 0 6 21 1 0 0 0 0 7 2 1 6 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 4 1 1 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 6 0 0 0 11 14 1 0 0 0 0 11 23 1 6 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 21 1 1 0 0 0 14 26 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 25 34 1 0 0 0 0 M CHG 1 27 1 M END $$$$

External Identifiers

TTD	DIB005447
DrugBank	DB00118
ChEMBL	CHEMBL1088977
IUPHAR/BPS
PharmaGKB	PA164754994
KEGG Drug
PubChem CID	34756
ChEBI	67040
CAS Number	29908-03-0

Drug Properties

Molecular Weight	399.15
ALogP	-3.1397
MLogP	1.79
XLogP	-3.384
HDA	11
HBD	5
Rotatable Bonds	13
TPSA	182.63
RO5 Violation	1