NPASS drugs

Drug Information

Drug ID:	NPD889
Drug Name:	Lactulose Hydrate
Molecular Formula:	C12H22O11.H2O
Canonical SMILES:	OC[C@H]1O[C@]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)(O)CO.O
Standard InCHI:	"InChI=1S/C12H22O11.H2O/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19;/h4-11,13-20H,1-3H2;1H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-;/m1./s1"
Standard InCHIKey:	XVCHNXZRPZGVJA-MILSHCHSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD889

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	138808
0.1-0.2	53447
0.2-0.3	16155
0.3-0.4	2848
0.4-0.5	370
0.5-0.6	80
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC323361
High Similarity	1.0	NPC611895
Remote Similarity	0.5897	NPC231856
Remote Similarity	0.5676	NPC23134
Remote Similarity	0.5676	NPC329551
Remote Similarity	0.5676	NPC167283
Remote Similarity	0.5676	NPC308381
Remote Similarity	0.5676	NPC550459
Remote Similarity	0.5581	NPC248400
Remote Similarity	0.5455	NPC297822
Remote Similarity	0.5455	NPC308541
Remote Similarity	0.5455	NPC246558
Remote Similarity	0.5455	NPC287992
Remote Similarity	0.5455	NPC67660
Remote Similarity	0.5455	NPC127513
Remote Similarity	0.5455	NPC112941
Remote Similarity	0.5455	NPC133340
Remote Similarity	0.5455	NPC165198
Remote Similarity	0.5455	NPC74584
Remote Similarity	0.5455	NPC303409
Remote Similarity	0.5455	NPC209753
Remote Similarity	0.5455	NPC74351
Remote Similarity	0.5455	NPC50855
Remote Similarity	0.5455	NPC33666
Remote Similarity	0.5455	NPC265007
Remote Similarity	0.5455	NPC58629
Remote Similarity	0.5455	NPC190430
Remote Similarity	0.5455	NPC3256
Remote Similarity	0.5455	NPC81340
Remote Similarity	0.5455	NPC279032
Remote Similarity	0.5455	NPC6198
Remote Similarity	0.5455	NPC307736
Remote Similarity	0.5455	NPC491226
Remote Similarity	0.5455	NPC508208
Remote Similarity	0.5455	NPC508382
Remote Similarity	0.5455	NPC532120
Remote Similarity	0.5455	NPC551873
Remote Similarity	0.5455	NPC595490
Remote Similarity	0.5455	NPC602063
Remote Similarity	0.5455	NPC611232
Remote Similarity	0.5405	NPC42503
Remote Similarity	0.5405	NPC264125
Remote Similarity	0.5405	NPC282143
Remote Similarity	0.5405	NPC107914
Remote Similarity	0.5405	NPC242073
Remote Similarity	0.5405	NPC299781
Remote Similarity	0.5405	NPC157193
Remote Similarity	0.5405	NPC33459
Remote Similarity	0.5405	NPC255052
Remote Similarity	0.5405	NPC233448
Remote Similarity	0.5405	NPC274184
Remote Similarity	0.5405	NPC512624
Remote Similarity	0.5405	NPC552963
Remote Similarity	0.5405	NPC608193
Remote Similarity	0.5405	NPC599858
Remote Similarity	0.5405	NPC606840
Remote Similarity	0.5405	NPC607369
Remote Similarity	0.5385	NPC329438
Remote Similarity	0.5349	NPC325341
Remote Similarity	0.525	NPC34270
Remote Similarity	0.525	NPC305321
Remote Similarity	0.525	NPC70376
Remote Similarity	0.525	NPC234688
Remote Similarity	0.525	NPC117238
Remote Similarity	0.525	NPC188306
Remote Similarity	0.525	NPC320953
Remote Similarity	0.525	NPC283221
Remote Similarity	0.525	NPC279138
Remote Similarity	0.525	NPC291694
Remote Similarity	0.525	NPC546312
Remote Similarity	0.525	NPC568526
Remote Similarity	0.5238	NPC170331
Remote Similarity	0.5238	NPC508504
Remote Similarity	0.5238	NPC509701
Remote Similarity	0.5227	NPC584237
Remote Similarity	0.5217	NPC260649
Remote Similarity	0.5217	NPC210019
Remote Similarity	0.5217	NPC221862
Remote Similarity	0.5217	NPC68528
Remote Similarity	0.5217	NPC30247
Remote Similarity	0.5217	NPC210308
Remote Similarity	0.5116	NPC284899

Drug Structure

NPD889 OpenBabel08201723412D 34 34 0 0 1 0 0 0 0 0999 V2000 6.6124 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 -2.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9098 -2.5055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4784 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4784 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6124 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0143 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1007 -3.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7463 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4316 -3.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4784 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4450 -0.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 -1.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 -4.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -3.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7463 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 -2.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4939 -0.5492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2104 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4784 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9418 -5.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -3.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 2 1 6 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 6 0 0 0 7 8 1 0 0 0 0 7 17 1 6 0 0 0 8 11 1 0 0 0 0 8 18 1 1 0 0 0 9 10 1 0 0 0 0 9 22 1 1 0 0 0 10 12 1 6 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 6 0 0 0 12 3 1 1 0 0 0 12 20 1 0 0 0 0 12 23 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	342.12
ALogP	-4.3105
MLogP	1.57
XLogP	-3.706
HDA	11
HBD	8
Rotatable Bonds	13
TPSA	189.53
RO5 Violation	2