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 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	448
0.1-0.2	5797
0.2-0.3	13249
0.3-0.4	7220
0.4-0.5	3169
0.5-0.6	749
0.6-0.7	144
0.7-0.8	57
0.8-0.85	18
0.85-0.9	18
0.9-0.95	18
0.95-1	3

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC130683
High Similarity	1.0	NPC323361
High Similarity	0.9592	NPC326533
High Similarity	0.9388	NPC323574
High Similarity	0.9245	NPC219040
High Similarity	0.9216	NPC58629
High Similarity	0.9216	NPC165198
High Similarity	0.9216	NPC107914
High Similarity	0.9216	NPC246558
High Similarity	0.9216	NPC145112

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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
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